8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C21H20ClN9O2 — CID 129249225

IUPAC8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccnc(CN)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H20ClN9O2/c1-29-17-18(28-20(29)27-15-6-7-24-16(9-23)26-15)30(2)21(33)31(19(17)32)10-11-8-12-13(22)4-3-5-14(12)25-11/h3-8,25H,9-10,23H2,1-2H3,(H,24,26,27,28)
InChIKeyHKCPIOPDKQRUHV-UHFFFAOYSA-N
MW465.91 g/mol
LogP1.61
Rot. Bonds5

About 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249225) has the molecular formula C21H20ClN9O2 and a molecular weight of 465.91 g/mol. Its IUPAC name is 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249225
Molecular FormulaC21H20ClN9O2
Molecular Weight465.91 g/mol
Exact Mass465.14
IUPAC Name8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccnc(CN)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H20ClN9O2/c1-29-17-18(28-20(29)27-15-6-7-24-16(9-23)26-15)30(2)21(33)31(19(17)32)10-11-8-12-13(22)4-3-5-14(12)25-11/h3-8,25H,9-10,23H2,1-2H3,(H,24,26,27,28)
InChIKeyHKCPIOPDKQRUHV-UHFFFAOYSA-N
XLogP1.61
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249225) is 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(Nc2ccnc(CN)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HKCPIOPDKQRUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN9O2/c1-29-17-18(28-20(29)27-15-6-7-24-16(9-23)26-15)30(2)21(33)31(19(17)32)10-11-8-12-13(22)4-3-5-14(12)25-11/h3-8,25H,9-10,23H2,1-2H3,(H,24,26,27,28).
What are the key properties of 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 465.91 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).