5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile

C17H18N8O — CID 177373654

IUPAC5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ncc(Nc2ncc3c(n2)CCC(=O)N3)cc1N[C@@H]1CCNC1
InChIInChI=1S/C17H18N8O/c18-6-14-13(22-10-3-4-19-7-10)5-11(8-20-14)23-17-21-9-15-12(25-17)1-2-16(26)24-15/h5,8-10,19,22H,1-4,7H2,(H,24,26)(H,21,23,25)/t10-/m1/s1
InChIKeySDXLNXQIWYIZLN-SNVBAGLBSA-N
MW350.39 g/mol
LogP1.15
Rot. Bonds4

About 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile

5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile (PubChem CID 177373654) has the molecular formula C17H18N8O and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile
PubChem CID177373654
Molecular FormulaC17H18N8O
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ncc(Nc2ncc3c(n2)CCC(=O)N3)cc1N[C@@H]1CCNC1
InChIInChI=1S/C17H18N8O/c18-6-14-13(22-10-3-4-19-7-10)5-11(8-20-14)23-17-21-9-15-12(25-17)1-2-16(26)24-15/h5,8-10,19,22H,1-4,7H2,(H,24,26)(H,21,23,25)/t10-/m1/s1
InChIKeySDXLNXQIWYIZLN-SNVBAGLBSA-N
XLogP1.15
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile (CID 177373654) is 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile is N#Cc1ncc(Nc2ncc3c(n2)CCC(=O)N3)cc1N[C@@H]1CCNC1.
What is the InChIKey of 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
The InChIKey is SDXLNXQIWYIZLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18N8O/c18-6-14-13(22-10-3-4-19-7-10)5-11(8-20-14)23-17-21-9-15-12(25-17)1-2-16(26)24-15/h5,8-10,19,22H,1-4,7H2,(H,24,26)(H,21,23,25)/t10-/m1/s1.
What are the key properties of 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile has a molecular weight of 350.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-oxo-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-2-yl)amino]-3-[[(3R)-pyrrolidin-3-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 177373654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).