1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione

C26H27N5O2 — CID 92630867

IUPAC1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@H]3CCCN(Cc4ccncc4)C3)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H27N5O2/c1-29-25(32)22-9-10-23(21-8-5-15-30(18-21)16-20-11-13-27-14-12-20)28-24(22)31(26(29)33)17-19-6-3-2-4-7-19/h2-4,6-7,9-14,21H,5,8,15-18H2,1H3/t21-/m0/s1
InChIKeyKKWJXEKVPQYNMS-NRFANRHFSA-N
MW441.54 g/mol
LogP2.92
Rot. Bonds5

About 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione

1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 92630867) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID92630867
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@H]3CCCN(Cc4ccncc4)C3)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H27N5O2/c1-29-25(32)22-9-10-23(21-8-5-15-30(18-21)16-20-11-13-27-14-12-20)28-24(22)31(26(29)33)17-19-6-3-2-4-7-19/h2-4,6-7,9-14,21H,5,8,15-18H2,1H3/t21-/m0/s1
InChIKeyKKWJXEKVPQYNMS-NRFANRHFSA-N
XLogP2.92
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 92630867) is 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2ccc([C@H]3CCCN(Cc4ccncc4)C3)nc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KKWJXEKVPQYNMS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-29-25(32)22-9-10-23(21-8-5-15-30(18-21)16-20-11-13-27-14-12-20)28-24(22)31(26(29)33)17-19-6-3-2-4-7-19/h2-4,6-7,9-14,21H,5,8,15-18H2,1H3/t21-/m0/s1.
What are the key properties of 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 92630867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).