7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one

C21H23N7O — CID 135566923

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESN[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIInChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1
InChIKeyJZLUCFJMWJDRIK-UONOGXRCSA-N
MW389.46 g/mol
LogP3.22
Rot. Bonds4

About 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135566923) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID135566923
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESN[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIInChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1
InChIKeyJZLUCFJMWJDRIK-UONOGXRCSA-N
XLogP3.22
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one (CID 135566923) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one is N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JZLUCFJMWJDRIK-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 389.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135566923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).