(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride

C46H65ClN12O4S2 — CID 167568725

IUPAC(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(NCCCC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C23H32N6O2S.C20H30N6OS.C3H3ClO/c1-5-19-26-20(24-12-8-11-17(30)15(3)29(4)22(31)6-2)13-21(27-19)28-23-25-14-18(32-23)16-9-7-10-16;1-4-17-24-18(22-10-6-9-15(27)13(2)21-3)11-19(25-17)26-20-23-12-16(28-20)14-7-5-8-14;1-2-3(4)5/h6,13-16H,2,5,7-12H2,1,3-4H3,(H2,24,25,26,27,28);11-14,21H,4-10H2,1-3H3,(H2,22,23,24,25,26);2H,1H2/t15-;13-;/m00./s1
InChIKeyFPQWKPOMBLBOAB-XCRQIHEVSA-N
MW949.69 g/mol
LogP9.11
Rot. Bonds24

About (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride

(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride (PubChem CID 167568725) has the molecular formula C46H65ClN12O4S2 and a molecular weight of 949.69 g/mol. Its IUPAC name is (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride
PubChem CID167568725
Molecular FormulaC46H65ClN12O4S2
Molecular Weight949.69 g/mol
Exact Mass948.44
IUPAC Name(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(NCCCC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1
InChIInChI=1S/C23H32N6O2S.C20H30N6OS.C3H3ClO/c1-5-19-26-20(24-12-8-11-17(30)15(3)29(4)22(31)6-2)13-21(27-19)28-23-25-14-18(32-23)16-9-7-10-16;1-4-17-24-18(22-10-6-9-15(27)13(2)21-3)11-19(25-17)26-20-23-12-16(28-20)14-7-5-8-14;1-2-3(4)5/h6,13-16H,2,5,7-12H2,1,3-4H3,(H2,24,25,26,27,28);11-14,21H,4-10H2,1-3H3,(H2,22,23,24,25,26);2H,1H2/t15-;13-;/m00./s1
InChIKeyFPQWKPOMBLBOAB-XCRQIHEVSA-N
XLogP9.11
TPSA209.01 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.69
LogP ≤ 59.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;sulfane
CID 167619085
tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one
CID 167636871
6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;sulfane
CID 167645846
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate;N-(6-chloro-2-ethylpyrimidin-4-yl)-5-cyclobutyl-1,3-thiazol-2-amine
CID 167646389
6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]carbamate
CID 167650403
(E)-N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide;(2S)-N-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide;(E)-4-(dimethylamino)but-2-enoic acid;sulfane
CID 167653655
(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-2-(methylamino)hexan-3-one;N-[(2S)-6-[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]oxy-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride;hydrochloride
CID 167669897
6-N-(2-aminoethyl)-4-N-(5-cyclobutyl-1,3-thiazol-2-yl)-2-ethylpyrimidine-4,6-diamine;tert-butyl N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylcarbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167679347
N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide
CID 167568727

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride (CID 167568725) is (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CCc1nc(NCCCC(=O)[C@H](C)NC)cc(Nc2ncc(C3CCC3)s2)n1.
What is the InChIKey of (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
The InChIKey is FPQWKPOMBLBOAB-XCRQIHEVSA-N. The full InChI is InChI=1S/C23H32N6O2S.C20H30N6OS.C3H3ClO/c1-5-19-26-20(24-12-8-11-17(30)15(3)29(4)22(31)6-2)13-21(27-19)28-23-25-14-18(32-23)16-9-7-10-16;1-4-17-24-18(22-10-6-9-15(27)13(2)21-3)11-19(25-17)26-20-23-12-16(28-20)14-7-5-8-14;1-2-3(4)5/h6,13-16H,2,5,7-12H2,1,3-4H3,(H2,24,25,26,27,28);11-14,21H,4-10H2,1-3H3,(H2,22,23,24,25,26);2H,1H2/t15-;13-;/m00./s1.
What are the key properties of (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride?
(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride has a molecular weight of 949.69 g/mol, XLogP of 9.11, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-2-(methylamino)hexan-3-one;N-[(2S)-6-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]-3-oxohexan-2-yl]-N-methylprop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 167568725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).