4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

C19H22N8O — CID 56867576

IUPAC4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
SMILESCc1cn(CCNc2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)nn1
InChIInChI=1S/C19H22N8O/c1-12-11-27(26-25-12)9-8-22-19-15-6-7-21-10-16(15)23-18(24-19)14-4-2-13(3-5-14)17(20)28/h2-5,11,21H,6-10H2,1H3,(H2,20,28)(H,22,23,24)
InChIKeyUUAOFJZZWPXLHQ-UHFFFAOYSA-N
MW378.44 g/mol
LogP0.90
Rot. Bonds6

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

4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide (PubChem CID 56867576) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
PubChem CID56867576
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
SMILESCc1cn(CCNc2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)nn1
InChIInChI=1S/C19H22N8O/c1-12-11-27(26-25-12)9-8-22-19-15-6-7-21-10-16(15)23-18(24-19)14-4-2-13(3-5-14)17(20)28/h2-5,11,21H,6-10H2,1H3,(H2,20,28)(H,22,23,24)
InChIKeyUUAOFJZZWPXLHQ-UHFFFAOYSA-N
XLogP0.90
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride
CID 154886230
2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 56870975
4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 56874642
N-(2-morpholin-4-ylethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56758389
4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 95557701
4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
CID 154891659
1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 56760644
2-[2-[(2-amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 70743618
N-pyridin-3-yl-N'-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 56754375
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56740809
2-(4-methoxyphenyl)-4-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742252
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56747345

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide (CID 56867576) is 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide is Cc1cn(CCNc2nc(-c3ccc(C(N)=O)cc3)nc3c2CCNC3)nn1.
What is the InChIKey of 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The InChIKey is UUAOFJZZWPXLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-12-11-27(26-25-12)9-8-22-19-15-6-7-21-10-16(15)23-18(24-19)14-4-2-13(3-5-14)17(20)28/h2-5,11,21H,6-10H2,1H3,(H2,20,28)(H,22,23,24).
What are the key properties of 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide has a molecular weight of 378.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methyltriazol-1-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 56867576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).