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

C23H23ClN6O2 — CID 25063207

IUPAC5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C23H23ClN6O2/c1-32-22-5-2-15(12-26-22)19(7-9-31)29-23-18-13-30(8-6-20(18)27-14-28-23)21-4-3-17(24)10-16(21)11-25/h2-5,10,12,14,19,31H,6-9,13H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyWGEAJRHESRGMBU-LJQANCHMSA-N
MW450.93 g/mol
LogP3.50
Rot. Bonds7

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

5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25063207) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25063207
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C23H23ClN6O2/c1-32-22-5-2-15(12-26-22)19(7-9-31)29-23-18-13-30(8-6-20(18)27-14-28-23)21-4-3-17(24)10-16(21)11-25/h2-5,10,12,14,19,31H,6-9,13H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyWGEAJRHESRGMBU-LJQANCHMSA-N
XLogP3.50
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25063207) is 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is COc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1.
What is the InChIKey of 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is WGEAJRHESRGMBU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-32-22-5-2-15(12-26-22)19(7-9-31)29-23-18-13-30(8-6-20(18)27-14-28-23)21-4-3-17(24)10-16(21)11-25/h2-5,10,12,14,19,31H,6-9,13H2,1H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 450.93 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25063207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).