4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride

C20H25ClN6O2 — CID 154891659

IUPAC4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
SMILESCC(=O)NC1CCN(c2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)C1.Cl
InChIInChI=1S/C20H24N6O2.ClH/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28;/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27);1H
InChIKeyXHNHWCZSJHDVTE-UHFFFAOYSA-N
MW416.91 g/mol
LogP1.02
Rot. Bonds4

About 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride

4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride (PubChem CID 154891659) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
PubChem CID154891659
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
SMILESCC(=O)NC1CCN(c2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)C1.Cl
InChIInChI=1S/C20H24N6O2.ClH/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28;/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27);1H
InChIKeyXHNHWCZSJHDVTE-UHFFFAOYSA-N
XLogP1.02
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 95557701
(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
(3S)-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 95207884
N-[(3S)-1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]acetamide
CID 97198298
1-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56870477
(3S)-N-methyl-1-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide
CID 95896366
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 56896923
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 56874642
(3R)-1-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 95714707
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44816976

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride (CID 154891659) is 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride is CC(=O)NC1CCN(c2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)C1.Cl.
What is the InChIKey of 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride?
The InChIKey is XHNHWCZSJHDVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.ClH/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28;/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27);1H.
What are the key properties of 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride?
4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride has a molecular weight of 416.91 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 154891659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).