3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide

C24H24ClN9O3 — CID 129249135

IUPAC3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C24H24ClN9O3/c1-26-19(35)8-7-17-27-10-9-18(29-17)30-23-31-21-20(32(23)2)22(36)34(24(37)33(21)3)12-13-11-14-15(25)5-4-6-16(14)28-13/h4-6,9-11,28H,7-8,12H2,1-3H3,(H,26,35)(H,27,29,30,31)
InChIKeyCKFQLTMPCPDMSQ-UHFFFAOYSA-N
MW521.97 g/mol
LogP1.83
Rot. Bonds7

About 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide

3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide (PubChem CID 129249135) has the molecular formula C24H24ClN9O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide
PubChem CID129249135
Molecular FormulaC24H24ClN9O3
Molecular Weight521.97 g/mol
Exact Mass521.17
IUPAC Name3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C24H24ClN9O3/c1-26-19(35)8-7-17-27-10-9-18(29-17)30-23-31-21-20(32(23)2)22(36)34(24(37)33(21)3)12-13-11-14-15(25)5-4-6-16(14)28-13/h4-6,9-11,28H,7-8,12H2,1-3H3,(H,26,35)(H,27,29,30,31)
InChIKeyCKFQLTMPCPDMSQ-UHFFFAOYSA-N
XLogP1.83
TPSA144.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide (CID 129249135) is 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide is CNC(=O)CCc1nccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1.
What is the InChIKey of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide?
The InChIKey is CKFQLTMPCPDMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN9O3/c1-26-19(35)8-7-17-27-10-9-18(29-17)30-23-31-21-20(32(23)2)22(36)34(24(37)33(21)3)12-13-11-14-15(25)5-4-6-16(14)28-13/h4-6,9-11,28H,7-8,12H2,1-3H3,(H,26,35)(H,27,29,30,31).
What are the key properties of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide?
3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide has a molecular weight of 521.97 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 129249135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).