7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one

C22H28N4O4S — CID 159984128

IUPAC7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)CS(C)(=O)=O
InChIInChI=1S/C22H28N4O4S/c1-14(12-31(5,29)30)11-23-20-19-18(24-13-26(4)21(19)27)10-17(25-20)15-6-8-16(9-7-15)22(2,3)28/h6-10,13-14,28H,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyOGCRFWWYTWKLOP-AWEZNQCLSA-N
MW444.56 g/mol
LogP2.32
Rot. Bonds7

About 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one

7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 159984128) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID159984128
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)CS(C)(=O)=O
InChIInChI=1S/C22H28N4O4S/c1-14(12-31(5,29)30)11-23-20-19-18(24-13-26(4)21(19)27)10-17(25-20)15-6-8-16(9-7-15)22(2,3)28/h6-10,13-14,28H,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyOGCRFWWYTWKLOP-AWEZNQCLSA-N
XLogP2.32
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one (CID 159984128) is 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one is C[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)CS(C)(=O)=O.
What is the InChIKey of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OGCRFWWYTWKLOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14(12-31(5,29)30)11-23-20-19-18(24-13-26(4)21(19)27)10-17(25-20)15-6-8-16(9-7-15)22(2,3)28/h6-10,13-14,28H,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 159984128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).