5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C21H19ClN6O — CID 25062409

IUPAC5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C21H19ClN6O/c1-29-20-5-2-14(10-24-20)11-25-21-17-12-28(7-6-18(17)26-13-27-21)19-4-3-16(22)8-15(19)9-23/h2-5,8,10,13H,6-7,11-12H2,1H3,(H,25,26,27)
InChIKeyDFGOJQUEWDGMKI-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.58
Rot. Bonds5

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

5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25062409) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25062409
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C21H19ClN6O/c1-29-20-5-2-14(10-24-20)11-25-21-17-12-28(7-6-18(17)26-13-27-21)19-4-3-16(22)8-15(19)9-23/h2-5,8,10,13H,6-7,11-12H2,1H3,(H,25,26,27)
InChIKeyDFGOJQUEWDGMKI-UHFFFAOYSA-N
XLogP3.58
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.58
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-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25062409) is 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is COc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1.
What is the InChIKey of 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is DFGOJQUEWDGMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-29-20-5-2-14(10-24-20)11-25-21-17-12-28(7-6-18(17)26-13-27-21)19-4-3-16(22)8-15(19)9-23/h2-5,8,10,13H,6-7,11-12H2,1H3,(H,25,26,27).
What are the key properties of 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 406.88 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(6-methoxy-3-pyridinyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25062409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).