5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C20H25N5O4S — CID 66959879

IUPAC5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(N[C@H](C)CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H25N5O4S/c1-5-21-19-18-16(22-11-25(3)20(18)27)9-15(24-19)13-6-7-14(23-12(2)10-26)17(8-13)30(4,28)29/h6-9,11-12,23,26H,5,10H2,1-4H3,(H,21,24)/t12-/m1/s1
InChIKeyHTJPBMPYTQDSIQ-GFCCVEGCSA-N
MW431.52 g/mol
LogP1.62
Rot. Bonds7

About 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959879) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959879
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(N[C@H](C)CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H25N5O4S/c1-5-21-19-18-16(22-11-25(3)20(18)27)9-15(24-19)13-6-7-14(23-12(2)10-26)17(8-13)30(4,28)29/h6-9,11-12,23,26H,5,10H2,1-4H3,(H,21,24)/t12-/m1/s1
InChIKeyHTJPBMPYTQDSIQ-GFCCVEGCSA-N
XLogP1.62
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959879) is 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is CCNc1nc(-c2ccc(N[C@H](C)CO)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HTJPBMPYTQDSIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-5-21-19-18-16(22-11-25(3)20(18)27)9-15(24-19)13-6-7-14(23-12(2)10-26)17(8-13)30(4,28)29/h6-9,11-12,23,26H,5,10H2,1-4H3,(H,21,24)/t12-/m1/s1.
What are the key properties of 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).