N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C27H25N7O3S — CID 24781117

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(Cc4cccs4)C(=O)c4cccnc4)nc3)nc21
InChIInChI=1S/C27H25N7O3S/c1-2-12-32-24-22(26(36)34(27(32)37)19-8-9-19)30-23(31-24)17-7-10-21(29-15-17)33(16-20-6-4-13-38-20)25(35)18-5-3-11-28-14-18/h3-7,10-11,13-15,19H,2,8-9,12,16H2,1H3,(H,30,31)
InChIKeyPEIWTQUETYAZAY-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.00
Rot. Bonds8

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 24781117) has the molecular formula C27H25N7O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID24781117
Molecular FormulaC27H25N7O3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(Cc4cccs4)C(=O)c4cccnc4)nc3)nc21
InChIInChI=1S/C27H25N7O3S/c1-2-12-32-24-22(26(36)34(27(32)37)19-8-9-19)30-23(31-24)17-7-10-21(29-15-17)33(16-20-6-4-13-38-20)25(35)18-5-3-11-28-14-18/h3-7,10-11,13-15,19H,2,8-9,12,16H2,1H3,(H,30,31)
InChIKeyPEIWTQUETYAZAY-UHFFFAOYSA-N
XLogP4.00
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 24781117) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(Cc4cccs4)C(=O)c4cccnc4)nc3)nc21.
What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is PEIWTQUETYAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3S/c1-2-12-32-24-22(26(36)34(27(32)37)19-8-9-19)30-23(31-24)17-7-10-21(29-15-17)33(16-20-6-4-13-38-20)25(35)18-5-3-11-28-14-18/h3-7,10-11,13-15,19H,2,8-9,12,16H2,1H3,(H,30,31).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 24781117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).