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

C26H35N9O2S — CID 123574248

IUPACN-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCCCNc1nc(Nc2ncc(C#N)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
InChIInChI=1S/C26H35N9O2S/c1-6-13-28-23-20(17-30-25(32-23)33-26-31-18-21(16-27)38-26)11-8-7-9-14-29-24(37)19(2)35(5)22(36)12-10-15-34(3)4/h10,12,17-19H,6-7,9,13-15H2,1-5H3,(H,29,37)(H2,28,30,31,32,33)/t19-/m0/s1
InChIKeyCWLLPSIDMQZWIR-IBGZPJMESA-N
MW537.69 g/mol
LogP2.58
Rot. Bonds13

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

N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 123574248) has the molecular formula C26H35N9O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID123574248
Molecular FormulaC26H35N9O2S
Molecular Weight537.69 g/mol
Exact Mass537.26
IUPAC NameN-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCCCNc1nc(Nc2ncc(C#N)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C
InChIInChI=1S/C26H35N9O2S/c1-6-13-28-23-20(17-30-25(32-23)33-26-31-18-21(16-27)38-26)11-8-7-9-14-29-24(37)19(2)35(5)22(36)12-10-15-34(3)4/h10,12,17-19H,6-7,9,13-15H2,1-5H3,(H,29,37)(H2,28,30,31,32,33)/t19-/m0/s1
InChIKeyCWLLPSIDMQZWIR-IBGZPJMESA-N
XLogP2.58
TPSA139.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 52.58
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 N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 123574248) is N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is CCCNc1nc(Nc2ncc(C#N)s2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C.
What is the InChIKey of N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is CWLLPSIDMQZWIR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N9O2S/c1-6-13-28-23-20(17-30-25(32-23)33-26-31-18-21(16-27)38-26)11-8-7-9-14-29-24(37)19(2)35(5)22(36)12-10-15-34(3)4/h10,12,17-19H,6-7,9,13-15H2,1-5H3,(H,29,37)(H2,28,30,31,32,33)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 537.69 g/mol, XLogP of 2.58, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-[2-[(5-cyano-1,3-thiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 123574248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).