5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one

C27H25N7O2 — CID 168922544

IUPAC5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one
SMILESCc1cccc(-c2cc(=O)n(-c3nc(N4CCOCC4)c4ncc(Cc5cccnc5)cc4n3)[nH]2)c1
InChIInChI=1S/C27H25N7O2/c1-18-4-2-6-21(12-18)22-15-24(35)34(32-22)27-30-23-14-20(13-19-5-3-7-28-16-19)17-29-25(23)26(31-27)33-8-10-36-11-9-33/h2-7,12,14-17,32H,8-11,13H2,1H3
InChIKeySPLMRQSEQCWWND-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.30
Rot. Bonds5

About 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one

5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one (PubChem CID 168922544) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one
PubChem CID168922544
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one
SMILESCc1cccc(-c2cc(=O)n(-c3nc(N4CCOCC4)c4ncc(Cc5cccnc5)cc4n3)[nH]2)c1
InChIInChI=1S/C27H25N7O2/c1-18-4-2-6-21(12-18)22-15-24(35)34(32-22)27-30-23-14-20(13-19-5-3-7-28-16-19)17-29-25(23)26(31-27)33-8-10-36-11-9-33/h2-7,12,14-17,32H,8-11,13H2,1H3
InChIKeySPLMRQSEQCWWND-UHFFFAOYSA-N
XLogP3.30
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one (CID 168922544) is 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one is Cc1cccc(-c2cc(=O)n(-c3nc(N4CCOCC4)c4ncc(Cc5cccnc5)cc4n3)[nH]2)c1.
What is the InChIKey of 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one?
The InChIKey is SPLMRQSEQCWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-18-4-2-6-21(12-18)22-15-24(35)34(32-22)27-30-23-14-20(13-19-5-3-7-28-16-19)17-29-25(23)26(31-27)33-8-10-36-11-9-33/h2-7,12,14-17,32H,8-11,13H2,1H3.
What are the key properties of 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one?
5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one has a molecular weight of 479.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-2-[4-morpholin-4-yl-7-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 168922544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).