(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide

C26H38N8O2S — CID 90051997

IUPAC(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C26H38N8O2S/c1-7-14-27-24-21(18-29-26(31-24)30-22-17-19(2)32-37-22)12-9-8-10-15-28-25(36)20(3)34(6)23(35)13-11-16-33(4)5/h11,13,17-18,20H,7-8,10,14-16H2,1-6H3,(H,28,36)(H2,27,29,30,31)/b13-11+/t20-/m0/s1
InChIKeyYZQZZODAVCMBKD-RPAADVPWSA-N
MW526.71 g/mol
LogP3.02
Rot. Bonds13

About (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 90051997) has the molecular formula C26H38N8O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
PubChem CID90051997
Molecular FormulaC26H38N8O2S
Molecular Weight526.71 g/mol
Exact Mass526.28
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C26H38N8O2S/c1-7-14-27-24-21(18-29-26(31-24)30-22-17-19(2)32-37-22)12-9-8-10-15-28-25(36)20(3)34(6)23(35)13-11-16-33(4)5/h11,13,17-18,20H,7-8,10,14-16H2,1-6H3,(H,28,36)(H2,27,29,30,31)/b13-11+/t20-/m0/s1
InChIKeyYZQZZODAVCMBKD-RPAADVPWSA-N
XLogP3.02
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (CID 90051997) is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is CCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The InChIKey is YZQZZODAVCMBKD-RPAADVPWSA-N. The full InChI is InChI=1S/C26H38N8O2S/c1-7-14-27-24-21(18-29-26(31-24)30-22-17-19(2)32-37-22)12-9-8-10-15-28-25(36)20(3)34(6)23(35)13-11-16-33(4)5/h11,13,17-18,20H,7-8,10,14-16H2,1-6H3,(H,28,36)(H2,27,29,30,31)/b13-11+/t20-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 526.71 g/mol, XLogP of 3.02, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 90051997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).