2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide

C25H23ClN8O3 — CID 129250235

IUPAC2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCn1c(Nc2cccc(C3CC3C(N)=O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C25H23ClN8O3/c1-32-20-22(31-24(32)30-19-8-4-7-17(29-19)13-10-14(13)21(27)35)33(2)25(37)34(23(20)36)11-12-9-15-16(26)5-3-6-18(15)28-12/h3-9,13-14,28H,10-11H2,1-2H3,(H2,27,35)(H,29,30,31)
InChIKeyBRQHSFLHQKHGQC-UHFFFAOYSA-N
MW518.97 g/mol
LogP2.34
Rot. Bonds6

About 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide

2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129250235) has the molecular formula C25H23ClN8O3 and a molecular weight of 518.97 g/mol. Its IUPAC name is 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID129250235
Molecular FormulaC25H23ClN8O3
Molecular Weight518.97 g/mol
Exact Mass518.16
IUPAC Name2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCn1c(Nc2cccc(C3CC3C(N)=O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C25H23ClN8O3/c1-32-20-22(31-24(32)30-19-8-4-7-17(29-19)13-10-14(13)21(27)35)33(2)25(37)34(23(20)36)11-12-9-15-16(26)5-3-6-18(15)28-12/h3-9,13-14,28H,10-11H2,1-2H3,(H2,27,35)(H,29,30,31)
InChIKeyBRQHSFLHQKHGQC-UHFFFAOYSA-N
XLogP2.34
TPSA145.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129250235) is 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide is Cn1c(Nc2cccc(C3CC3C(N)=O)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is BRQHSFLHQKHGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O3/c1-32-20-22(31-24(32)30-19-8-4-7-17(29-19)13-10-14(13)21(27)35)33(2)25(37)34(23(20)36)11-12-9-15-16(26)5-3-6-18(15)28-12/h3-9,13-14,28H,10-11H2,1-2H3,(H2,27,35)(H,29,30,31).
What are the key properties of 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide?
2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129250235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).