3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine

C21H28FN7 — CID 91073689

IUPAC3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCC(c1ccc(F)cc1)N1C2=C(CNCC2)C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C21H28FN7/c1-12(13-4-6-15(22)7-5-13)28-18-8-9-25-11-16(18)20(23)29(21(28)24)19-10-17(26-27-19)14-2-3-14/h4-7,10,12,14,20-21,25H,2-3,8-9,11,23-24H2,1H3,(H,26,27)
InChIKeySCWOTDAQVIRQCZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.08
Rot. Bonds4

About 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine

3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 91073689) has the molecular formula C21H28FN7 and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID91073689
Molecular FormulaC21H28FN7
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCC(c1ccc(F)cc1)N1C2=C(CNCC2)C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C21H28FN7/c1-12(13-4-6-15(22)7-5-13)28-18-8-9-25-11-16(18)20(23)29(21(28)24)19-10-17(26-27-19)14-2-3-14/h4-7,10,12,14,20-21,25H,2-3,8-9,11,23-24H2,1H3,(H,26,27)
InChIKeySCWOTDAQVIRQCZ-UHFFFAOYSA-N
XLogP2.08
TPSA99.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine (CID 91073689) is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine is CC(c1ccc(F)cc1)N1C2=C(CNCC2)C(N)N(c2cc(C3CC3)[nH]n2)C1N.
What is the InChIKey of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is SCWOTDAQVIRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7/c1-12(13-4-6-15(22)7-5-13)28-18-8-9-25-11-16(18)20(23)29(21(28)24)19-10-17(26-27-19)14-2-3-14/h4-7,10,12,14,20-21,25H,2-3,8-9,11,23-24H2,1H3,(H,26,27).
What are the key properties of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine?
3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 397.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91073689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).