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

C26H39N9O2 — CID 90052869

IUPAC(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCNc1nc(Nc2ccn(C)n2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C26H39N9O2/c1-7-15-27-24-21(19-29-26(31-24)30-22-14-18-34(5)32-22)12-9-8-10-16-28-25(37)20(2)35(6)23(36)13-11-17-33(3)4/h11,13-14,18-20H,7-8,10,15-17H2,1-6H3,(H,28,37)(H2,27,29,30,31,32)/b13-11+/t20-/m0/s1
InChIKeyHRWMHCJOJPBWAO-RPAADVPWSA-N
MW509.66 g/mol
LogP1.99
Rot. Bonds13

About (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 90052869) has the molecular formula C26H39N9O2 and a molecular weight of 509.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
PubChem CID90052869
Molecular FormulaC26H39N9O2
Molecular Weight509.66 g/mol
Exact Mass509.32
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCNc1nc(Nc2ccn(C)n2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C26H39N9O2/c1-7-15-27-24-21(19-29-26(31-24)30-22-14-18-34(5)32-22)12-9-8-10-16-28-25(37)20(2)35(6)23(36)13-11-17-33(3)4/h11,13-14,18-20H,7-8,10,15-17H2,1-6H3,(H,28,37)(H2,27,29,30,31,32)/b13-11+/t20-/m0/s1
InChIKeyHRWMHCJOJPBWAO-RPAADVPWSA-N
XLogP1.99
TPSA120.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 51.99
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-[(1-methylpyrazol-3-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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (CID 90052869) is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-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-[(1-methylpyrazol-3-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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is CCCNc1nc(Nc2ccn(C)n2)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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?
The InChIKey is HRWMHCJOJPBWAO-RPAADVPWSA-N. The full InChI is InChI=1S/C26H39N9O2/c1-7-15-27-24-21(19-29-26(31-24)30-22-14-18-34(5)32-22)12-9-8-10-16-28-25(37)20(2)35(6)23(36)13-11-17-33(3)4/h11,13-14,18-20H,7-8,10,15-17H2,1-6H3,(H,28,37)(H2,27,29,30,31,32)/b13-11+/t20-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 509.66 g/mol, XLogP of 1.99, 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-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 90052869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).