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

C25H37N9O2S — CID 123843317

IUPAC4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
InChIInChI=1S/C25H37N9O2S/c1-7-14-26-22-20(17-28-24(29-22)30-25-32-31-19(3)37-25)12-9-8-10-15-27-23(36)18(2)34(6)21(35)13-11-16-33(4)5/h11,13,17-18H,7-8,10,14-16H2,1-6H3,(H,27,36)(H2,26,28,29,30,32)/t18-/m0/s1
InChIKeyPQVOBEFDNKBPIH-SFHVURJKSA-N
MW527.70 g/mol
LogP2.41
Rot. Bonds13

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

4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 123843317) has the molecular formula C25H37N9O2S and a molecular weight of 527.70 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
PubChem CID123843317
Molecular FormulaC25H37N9O2S
Molecular Weight527.70 g/mol
Exact Mass527.28
IUPAC Name4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
InChIInChI=1S/C25H37N9O2S/c1-7-14-26-22-20(17-28-24(29-22)30-25-32-31-19(3)37-25)12-9-8-10-15-27-23(36)18(2)34(6)21(35)13-11-16-33(4)5/h11,13,17-18H,7-8,10,14-16H2,1-6H3,(H,27,36)(H2,26,28,29,30,32)/t18-/m0/s1
InChIKeyPQVOBEFDNKBPIH-SFHVURJKSA-N
XLogP2.41
TPSA128.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (CID 123843317) is 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is CCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C.
What is the InChIKey of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The InChIKey is PQVOBEFDNKBPIH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H37N9O2S/c1-7-14-26-22-20(17-28-24(29-22)30-25-32-31-19(3)37-25)12-9-8-10-15-27-23(36)18(2)34(6)21(35)13-11-16-33(4)5/h11,13,17-18H,7-8,10,14-16H2,1-6H3,(H,27,36)(H2,26,28,29,30,32)/t18-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 527.70 g/mol, XLogP of 2.41, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 123843317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).