7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C22H27N5O2 — CID 77211623

IUPAC7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)N)cc3)nc(N3CCC(CO)C3)c2c1=O
InChIInChI=1S/C22H27N5O2/c1-22(2,23)16-6-4-15(5-7-16)17-10-18-19(21(29)26(3)13-24-18)20(25-17)27-9-8-14(11-27)12-28/h4-7,10,13-14,28H,8-9,11-12,23H2,1-3H3
InChIKeyCPKHRBDHLIUMFQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.01
Rot. Bonds4

About 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one

7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 77211623) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID77211623
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)N)cc3)nc(N3CCC(CO)C3)c2c1=O
InChIInChI=1S/C22H27N5O2/c1-22(2,23)16-6-4-15(5-7-16)17-10-18-19(21(29)26(3)13-24-18)20(25-17)27-9-8-14(11-27)12-28/h4-7,10,13-14,28H,8-9,11-12,23H2,1-3H3
InChIKeyCPKHRBDHLIUMFQ-UHFFFAOYSA-N
XLogP2.01
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959403
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959695
5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959331
7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50923975
5-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(4-morpholin-4-ylphenyl)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137125492
7-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959326
7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959422
5-(2-hydroxypropan-2-ylamino)-3-methyl-7-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 123716763
5-(4-aminocyclohexyl)oxy-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959385
5-(1,3-dioxolan-2-ylmethylamino)-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959637
5-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959825

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 77211623) is 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)N)cc3)nc(N3CCC(CO)C3)c2c1=O.
What is the InChIKey of 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CPKHRBDHLIUMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-22(2,23)16-6-4-15(5-7-16)17-10-18-19(21(29)26(3)13-24-18)20(25-17)27-9-8-14(11-27)12-28/h4-7,10,13-14,28H,8-9,11-12,23H2,1-3H3.
What are the key properties of 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-aminopropan-2-yl)phenyl]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 77211623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).