(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride

C50H59ClN14O4S2 — CID 167630569

IUPAC(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CN[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1
InChIInChI=1S/C25H29N7O2S.C22H27N7OS.C3H3ClO/c1-5-24(34)31(4)16(2)20(33)12-18-8-11-32(15-18)23-13-22(28-17(3)29-23)30-25-27-14-21(35-25)19-6-9-26-10-7-19;1-14(23-3)18(30)10-16-6-9-29(13-16)21-11-20(26-15(2)27-21)28-22-25-12-19(31-22)17-4-7-24-8-5-17;1-2-3(4)5/h5-7,9-10,13-14,16,18H,1,8,11-12,15H2,2-4H3,(H,27,28,29,30);4-5,7-8,11-12,14,16,23H,6,9-10,13H2,1-3H3,(H,25,26,27,28);2H,1H2/t16-,18+;14-,16+;/m00./s1
InChIKeyNSSQRFSEVPSCNX-VNUUTRSTSA-N
MW1019.70 g/mol
LogP8.24
Rot. Bonds18

About (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride

(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 167630569) has the molecular formula C50H59ClN14O4S2 and a molecular weight of 1019.70 g/mol. Its IUPAC name is (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID167630569
Molecular FormulaC50H59ClN14O4S2
Molecular Weight1019.70 g/mol
Exact Mass1018.40
IUPAC Name(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CN[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1
InChIInChI=1S/C25H29N7O2S.C22H27N7OS.C3H3ClO/c1-5-24(34)31(4)16(2)20(33)12-18-8-11-32(15-18)23-13-22(28-17(3)29-23)30-25-27-14-21(35-25)19-6-9-26-10-7-19;1-14(23-3)18(30)10-16-6-9-29(13-16)21-11-20(26-15(2)27-21)28-22-25-12-19(31-22)17-4-7-24-8-5-17;1-2-3(4)5/h5-7,9-10,13-14,16,18H,1,8,11-12,15H2,2-4H3,(H,27,28,29,30);4-5,7-8,11-12,14,16,23H,6,9-10,13H2,1-3H3,(H,25,26,27,28);2H,1H2/t16-,18+;14-,16+;/m00./s1
InChIKeyNSSQRFSEVPSCNX-VNUUTRSTSA-N
XLogP8.24
TPSA217.21 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.70
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 155589788
(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 155589793
2-Amino-1-[4-[6-[(5-chloro-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]-4-methylpentan-1-one;2-amino-3-methyl-1-[4-[6-[(5-propyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]butan-1-one;2-amino-4-methyl-1-[4-[6-[(5-propyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]pentan-1-one;2-methyl-1-[4-[6-[(5-propyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 157789925
N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[5-[[3-[(2,6-dimethylpyrimidin-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[5-[[3-[(2,6-dimethylpyrimidin-4-yl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide;N-[5-[[3-[(2-methyl-3-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 159817864
acetyl chloride;[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;N-[[(3S)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]methyl]acetamide
CID 160995225
(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 163288628
N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 165152619
N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 165152626
N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 165152632
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
CID 167532663
N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167545780
tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one;N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]prop-2-enamide;prop-2-enoyl chloride
CID 167547074

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride (CID 167630569) is (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CN[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.
What is the InChIKey of (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is NSSQRFSEVPSCNX-VNUUTRSTSA-N. The full InChI is InChI=1S/C25H29N7O2S.C22H27N7OS.C3H3ClO/c1-5-24(34)31(4)16(2)20(33)12-18-8-11-32(15-18)23-13-22(28-17(3)29-23)30-25-27-14-21(35-25)19-6-9-26-10-7-19;1-14(23-3)18(30)10-16-6-9-29(13-16)21-11-20(26-15(2)27-21)28-22-25-12-19(31-22)17-4-7-24-8-5-17;1-2-3(4)5/h5-7,9-10,13-14,16,18H,1,8,11-12,15H2,2-4H3,(H,27,28,29,30);4-5,7-8,11-12,14,16,23H,6,9-10,13H2,1-3H3,(H,25,26,27,28);2H,1H2/t16-,18+;14-,16+;/m00./s1.
What are the key properties of (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?
(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1019.70 g/mol, XLogP of 8.24, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 167630569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).