5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C21H20ClN7 — CID 25060845

IUPAC5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C21H20ClN7/c1-13(16-9-24-14(2)25-10-16)28-21-18-11-29(6-5-19(18)26-12-27-21)20-4-3-17(22)7-15(20)8-23/h3-4,7,9-10,12-13H,5-6,11H2,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyTUMSCSOLPJVQMO-CYBMUJFWSA-N
MW405.89 g/mol
LogP3.84
Rot. Bonds4

About 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25060845) has the molecular formula C21H20ClN7 and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25060845
Molecular FormulaC21H20ClN7
Molecular Weight405.89 g/mol
Exact Mass405.15
IUPAC Name5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C21H20ClN7/c1-13(16-9-24-14(2)25-10-16)28-21-18-11-29(6-5-19(18)26-12-27-21)20-4-3-17(22)7-15(20)8-23/h3-4,7,9-10,12-13H,5-6,11H2,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyTUMSCSOLPJVQMO-CYBMUJFWSA-N
XLogP3.84
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25060845) is 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is Cc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1.
What is the InChIKey of 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is TUMSCSOLPJVQMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN7/c1-13(16-9-24-14(2)25-10-16)28-21-18-11-29(6-5-19(18)26-12-27-21)20-4-3-17(22)7-15(20)8-23/h3-4,7,9-10,12-13H,5-6,11H2,1-2H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 405.89 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25060845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).