4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C26H33N5O2 — CID 92629925

IUPAC4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C(=O)CN4CCCC4)nc32)cc1
InChIInChI=1S/C26H33N5O2/c1-18-7-9-20(10-8-18)16-31-23(32)12-11-21-19(2)27-25(28-26(21)31)22-6-5-15-30(22)24(33)17-29-13-3-4-14-29/h7-10,22H,3-6,11-17H2,1-2H3/t22-/m0/s1
InChIKeyXREHVKZXKDFJTQ-QFIPXVFZSA-N
MW447.58 g/mol
LogP3.33
Rot. Bonds5

About 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 92629925) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID92629925
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C(=O)CN4CCCC4)nc32)cc1
InChIInChI=1S/C26H33N5O2/c1-18-7-9-20(10-8-18)16-31-23(32)12-11-21-19(2)27-25(28-26(21)31)22-6-5-15-30(22)24(33)17-29-13-3-4-14-29/h7-10,22H,3-6,11-17H2,1-2H3/t22-/m0/s1
InChIKeyXREHVKZXKDFJTQ-QFIPXVFZSA-N
XLogP3.33
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 92629925) is 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C(=O)CN4CCCC4)nc32)cc1.
What is the InChIKey of 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XREHVKZXKDFJTQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-18-7-9-20(10-8-18)16-31-23(32)12-11-21-19(2)27-25(28-26(21)31)22-6-5-15-30(22)24(33)17-29-13-3-4-14-29/h7-10,22H,3-6,11-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 447.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[(4-methylphenyl)methyl]-2-[(2S)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 92629925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).