1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

C28H31N7O — CID 50942847

IUPAC1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cn[nH]c4)c3)nc(N(C)Cc3ccccc3)c2C1
InChIInChI=1S/C28H31N7O/c1-19(2)11-26(36)35-10-9-25-24(18-35)28(34(3)17-20-7-5-4-6-8-20)33-27(32-25)22-12-21(13-29-14-22)23-15-30-31-16-23/h4-8,12-16,19H,9-11,17-18H2,1-3H3,(H,30,31)
InChIKeyIKVVLWDRBHJIRD-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.50
Rot. Bonds7

About 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (PubChem CID 50942847) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
PubChem CID50942847
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cn[nH]c4)c3)nc(N(C)Cc3ccccc3)c2C1
InChIInChI=1S/C28H31N7O/c1-19(2)11-26(36)35-10-9-25-24(18-35)28(34(3)17-20-7-5-4-6-8-20)33-27(32-25)22-12-21(13-29-14-22)23-15-30-31-16-23/h4-8,12-16,19H,9-11,17-18H2,1-3H3,(H,30,31)
InChIKeyIKVVLWDRBHJIRD-UHFFFAOYSA-N
XLogP4.50
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (CID 50942847) is 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cn[nH]c4)c3)nc(N(C)Cc3ccccc3)c2C1.
What is the InChIKey of 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The InChIKey is IKVVLWDRBHJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-19(2)11-26(36)35-10-9-25-24(18-35)28(34(3)17-20-7-5-4-6-8-20)33-27(32-25)22-12-21(13-29-14-22)23-15-30-31-16-23/h4-8,12-16,19H,9-11,17-18H2,1-3H3,(H,30,31).
What are the key properties of 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one has a molecular weight of 481.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]-2-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 50942847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).