5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C22H28N6O2 — CID 66959711

IUPAC5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](CO)Nc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H28N6O2/c1-15(13-29)24-21-20-19(23-14-27(3)22(20)30)12-18(25-21)16-4-6-17(7-5-16)28-10-8-26(2)9-11-28/h4-7,12,14-15,29H,8-11,13H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyMBUCRDGTZZTLQW-HNNXBMFYSA-N
MW408.51 g/mol
LogP1.54
Rot. Bonds5

About 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one

5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959711) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959711
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](CO)Nc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H28N6O2/c1-15(13-29)24-21-20-19(23-14-27(3)22(20)30)12-18(25-21)16-4-6-17(7-5-16)28-10-8-26(2)9-11-28/h4-7,12,14-15,29H,8-11,13H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyMBUCRDGTZZTLQW-HNNXBMFYSA-N
XLogP1.54
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959825
3-methyl-5-(methylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 123985024
5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66959325
5-(1,3-dioxolan-2-ylmethylamino)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959637
7-[4-(1-hydroxycyclobutyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959241
7-[4-(1-hydroxyethyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50924742
5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 123716763
5-(3-hydroxyiminopyrrolidin-1-yl)-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 173034464
5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959879
5-(2-hydroxyethoxy)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959821
7-[4-[(1S)-1-aminoethyl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959635
7-[4-(methoxymethyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959304

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66959711) is 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is C[C@@H](CO)Nc1nc(-c2ccc(N3CCN(C)CC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MBUCRDGTZZTLQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15(13-29)24-21-20-19(23-14-27(3)22(20)30)12-18(25-21)16-4-6-17(7-5-16)28-10-8-26(2)9-11-28/h4-7,12,14-15,29H,8-11,13H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-hydroxypropan-2-yl]amino]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).