[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

C27H28N6O3S — CID 58072600

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H28N6O3S/c1-19-24(8-2-20-3-9-25(28)29-16-20)26(31-18-30-19)21-4-6-22(7-5-21)27(34)33-13-11-32(12-14-33)23-10-15-37(35,36)17-23/h3-7,9,16,18,23H,10-15,17H2,1H3,(H2,28,29)
InChIKeyDVEMKUAALATMDU-UHFFFAOYSA-N
MW516.63 g/mol
LogP1.77
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 58072600) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
PubChem CID58072600
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C27H28N6O3S/c1-19-24(8-2-20-3-9-25(28)29-16-20)26(31-18-30-19)21-4-6-22(7-5-21)27(34)33-13-11-32(12-14-33)23-10-15-37(35,36)17-23/h3-7,9,16,18,23H,10-15,17H2,1H3,(H2,28,29)
InChIKeyDVEMKUAALATMDU-UHFFFAOYSA-N
XLogP1.77
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 58072600) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is Cc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is DVEMKUAALATMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-19-24(8-2-20-3-9-25(28)29-16-20)26(31-18-30-19)21-4-6-22(7-5-21)27(34)33-13-11-32(12-14-33)23-10-15-37(35,36)17-23/h3-7,9,16,18,23H,10-15,17H2,1H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 516.63 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).