6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile

C17H14ClN5O — CID 175388868

IUPAC6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CCNC3=O)C2
InChIInChI=1S/C17H14ClN5O/c18-11-3-9-5-12(6-13(9)10(4-11)7-19)22-17-21-8-14-15(23-17)1-2-20-16(14)24/h3-4,8,12H,1-2,5-6H2,(H,20,24)(H,21,22,23)
InChIKeyVHDYQOZWYSVQAX-UHFFFAOYSA-N
MW339.79 g/mol
LogP1.87
Rot. Bonds2

About 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile

6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 175388868) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID175388868
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CCNC3=O)C2
InChIInChI=1S/C17H14ClN5O/c18-11-3-9-5-12(6-13(9)10(4-11)7-19)22-17-21-8-14-15(23-17)1-2-20-16(14)24/h3-4,8,12H,1-2,5-6H2,(H,20,24)(H,21,22,23)
InChIKeyVHDYQOZWYSVQAX-UHFFFAOYSA-N
XLogP1.87
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 175388868) is 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1CC(Nc1ncc3c(n1)CCNC3=O)C2.
What is the InChIKey of 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is VHDYQOZWYSVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-11-3-9-5-12(6-13(9)10(4-11)7-19)22-17-21-8-14-15(23-17)1-2-20-16(14)24/h3-4,8,12H,1-2,5-6H2,(H,20,24)(H,21,22,23).
What are the key properties of 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile?
6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 339.79 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(5-oxo-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 175388868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).