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

C21H28FN7 — CID 91162862

IUPAC3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCC(c1ccc(F)cc1)N1C2=NCCCC2C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C21H28FN7/c1-12(13-6-8-15(22)9-7-13)28-20-16(3-2-10-25-20)19(23)29(21(28)24)18-11-17(26-27-18)14-4-5-14/h6-9,11-12,14,16,19,21H,2-5,10,23-24H2,1H3,(H,26,27)
InChIKeyOICDZNQNLPGFFO-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.64
Rot. Bonds4

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

3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 91162862) 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]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID91162862
Molecular FormulaC21H28FN7
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCC(c1ccc(F)cc1)N1C2=NCCCC2C(N)N(c2cc(C3CC3)[nH]n2)C1N
InChIInChI=1S/C21H28FN7/c1-12(13-6-8-15(22)9-7-13)28-20-16(3-2-10-25-20)19(23)29(21(28)24)18-11-17(26-27-18)14-4-5-14/h6-9,11-12,14,16,19,21H,2-5,10,23-24H2,1H3,(H,26,27)
InChIKeyOICDZNQNLPGFFO-UHFFFAOYSA-N
XLogP2.64
TPSA99.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-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]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine (CID 91162862) is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine is CC(c1ccc(F)cc1)N1C2=NCCCC2C(N)N(c2cc(C3CC3)[nH]n2)C1N.
What is the InChIKey of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is OICDZNQNLPGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7/c1-12(13-6-8-15(22)9-7-13)28-20-16(3-2-10-25-20)19(23)29(21(28)24)18-11-17(26-27-18)14-4-5-14/h6-9,11-12,14,16,19,21H,2-5,10,23-24H2,1H3,(H,26,27).
What are the key properties of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine?
3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-[1-(4-fluorophenyl)ethyl]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 397.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 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]-2,4,4a,5,6,7-hexahydropyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91162862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).