6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C21H24N6O3S — CID 169243075

IUPAC6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCS(=O)(=O)Cc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1
InChIInChI=1S/C21H24N6O3S/c1-31(29,30)11-13-4-6-14(7-5-13)17-9-16(20(22)28)18-19(27-17)21(25-12-24-18)26-15-3-2-8-23-10-15/h4-7,9,12,15,23H,2-3,8,10-11H2,1H3,(H2,22,28)(H,24,25,26)/t15-/m0/s1
InChIKeyLZZWUHWFQRAPOH-HNNXBMFYSA-N
MW440.53 g/mol
LogP1.50
Rot. Bonds6

About 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 169243075) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID169243075
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCS(=O)(=O)Cc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1
InChIInChI=1S/C21H24N6O3S/c1-31(29,30)11-13-4-6-14(7-5-13)17-9-16(20(22)28)18-19(27-17)21(25-12-24-18)26-15-3-2-8-23-10-15/h4-7,9,12,15,23H,2-3,8,10-11H2,1H3,(H2,22,28)(H,24,25,26)/t15-/m0/s1
InChIKeyLZZWUHWFQRAPOH-HNNXBMFYSA-N
XLogP1.50
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 169243075) is 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is CS(=O)(=O)Cc1ccc(-c2cc(C(N)=O)c3ncnc(N[C@H]4CCCNC4)c3n2)cc1.
What is the InChIKey of 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is LZZWUHWFQRAPOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-31(29,30)11-13-4-6-14(7-5-13)17-9-16(20(22)28)18-19(27-17)21(25-12-24-18)26-15-3-2-8-23-10-15/h4-7,9,12,15,23H,2-3,8,10-11H2,1H3,(H2,22,28)(H,24,25,26)/t15-/m0/s1.
What are the key properties of 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylsulfonylmethyl)phenyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 169243075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).