2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

C23H24N6O2 — CID 25062679

IUPAC2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCOc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIInChI=1S/C23H24N6O2/c1-15-3-5-21(17(9-15)10-24)29-8-7-19-18(12-29)23(27-14-26-19)28-20(13-30)16-4-6-22(31-2)25-11-16/h3-6,9,11,14,20,30H,7-8,12-13H2,1-2H3,(H,26,27,28)/t20-/m1/s1
InChIKeyVQGCAJGJIGUZTA-HXUWFJFHSA-N
MW416.49 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (PubChem CID 25062679) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
PubChem CID25062679
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCOc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIInChI=1S/C23H24N6O2/c1-15-3-5-21(17(9-15)10-24)29-8-7-19-18(12-29)23(27-14-26-19)28-20(13-30)16-4-6-22(31-2)25-11-16/h3-6,9,11,14,20,30H,7-8,12-13H2,1-2H3,(H,26,27,28)/t20-/m1/s1
InChIKeyVQGCAJGJIGUZTA-HXUWFJFHSA-N
XLogP2.77
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile with MolForge

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Related Compounds

(1-(4-((4-Methoxybenzyl)amino)quinazolin-2-yl)piperidin-2-yl)-methanol
CID 137477559
2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 141419885
5-[(2-Methoxy-4,8-dimethylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 14570325
2-(4-(2-Hydroxyethyl)phenylamino)-4-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 44430916
N-(2-methoxyethyl)-4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]pyridin-2-amine
CID 155525971
5-[4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155527272
5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155536226
5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155538256
ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate
CID 155539997
2-methoxy-5-[4-[[(3S)-1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155546906
5-[4-[2-(Dimethylamino)ethylamino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155549676
5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155552139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (CID 25062679) is 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1.
What is the InChIKey of 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The InChIKey is VQGCAJGJIGUZTA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15-3-5-21(17(9-15)10-24)29-8-7-19-18(12-29)23(27-14-26-19)28-20(13-30)16-4-6-22(31-2)25-11-16/h3-6,9,11,14,20,30H,7-8,12-13H2,1-2H3,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 25062679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).