(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

C46H55ClN14O4S2 — CID 167532663

IUPAC(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
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C23H27N7O2S.C20H25N7OS.C3H3ClO/c1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-2-3(4)5/h5-10,13-15H,1,11-12H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);2H,1H2/t15-;13-;/m00./s1
InChIKeyAEKRRMVGZMYMNO-XCRQIHEVSA-N
MW967.63 g/mol
LogP6.94
Rot. Bonds20

About (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

(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 (PubChem CID 167532663) has the molecular formula C46H55ClN14O4S2 and a molecular weight of 967.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167532663
Molecular FormulaC46H55ClN14O4S2
Molecular Weight967.63 g/mol
Exact Mass966.37
IUPAC Name(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
SMILESC=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C23H27N7O2S.C20H25N7OS.C3H3ClO/c1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-2-3(4)5/h5-10,13-15H,1,11-12H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);2H,1H2/t15-;13-;/m00./s1
InChIKeyAEKRRMVGZMYMNO-XCRQIHEVSA-N
XLogP6.94
TPSA233.07 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.63
LogP ≤ 56.94
H-Bond Donors ≤ 57
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)-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 with MolForge

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Related Compounds

N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide
CID 146505740
2,4-Bis[4-[[2-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]pentan-3-one
CID 150607344
tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 155589582
N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide
CID 155589599
N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]formamide;1-pyrrolidin-1-ylprop-2-en-1-one
CID 155589610
(2S)-N-[2-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589632
(2S)-2-(methylamino)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 155589648
(E)-4-(dimethylamino)-N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]but-2-enamide
CID 155589650
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
CID 155589680
(2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 155589697
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 155589700
(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide
CID 155589730

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (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?
The InChIKey is AEKRRMVGZMYMNO-XCRQIHEVSA-N. The full InChI is InChI=1S/C23H27N7O2S.C20H25N7OS.C3H3ClO/c1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-2-3(4)5/h5-10,13-15H,1,11-12H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);2H,1H2/t15-;13-;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 967.63 g/mol, XLogP of 6.94, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167532663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).