1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine

C25H30FN7 — CID 123910325

IUPAC1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine
SMILESCc1c2c(nn1C)C(C)CC(c1cnc(N3CCC(N)CC3)nc1-c1ccc(N)c(F)c1)=C2
InChIInChI=1S/C25H30FN7/c1-14-10-17(11-19-15(2)32(3)31-23(14)19)20-13-29-25(33-8-6-18(27)7-9-33)30-24(20)16-4-5-22(28)21(26)12-16/h4-5,11-14,18H,6-10,27-28H2,1-3H3
InChIKeyWONSJEYKEBSRBN-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.88
Rot. Bonds3

About 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine

1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine (PubChem CID 123910325) has the molecular formula C25H30FN7 and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine
PubChem CID123910325
Molecular FormulaC25H30FN7
Molecular Weight447.56 g/mol
Exact Mass447.25
IUPAC Name1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine
SMILESCc1c2c(nn1C)C(C)CC(c1cnc(N3CCC(N)CC3)nc1-c1ccc(N)c(F)c1)=C2
InChIInChI=1S/C25H30FN7/c1-14-10-17(11-19-15(2)32(3)31-23(14)19)20-13-29-25(33-8-6-18(27)7-9-33)30-24(20)16-4-5-22(28)21(26)12-16/h4-5,11-14,18H,6-10,27-28H2,1-3H3
InChIKeyWONSJEYKEBSRBN-UHFFFAOYSA-N
XLogP3.88
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine (CID 123910325) is 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine is Cc1c2c(nn1C)C(C)CC(c1cnc(N3CCC(N)CC3)nc1-c1ccc(N)c(F)c1)=C2.
What is the InChIKey of 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine?
The InChIKey is WONSJEYKEBSRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7/c1-14-10-17(11-19-15(2)32(3)31-23(14)19)20-13-29-25(33-8-6-18(27)7-9-33)30-24(20)16-4-5-22(28)21(26)12-16/h4-5,11-14,18H,6-10,27-28H2,1-3H3.
What are the key properties of 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine?
1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine has a molecular weight of 447.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-fluorophenyl)-5-(2,3,7-trimethyl-6,7-dihydroindazol-5-yl)pyrimidin-2-yl]piperidin-4-amine is sourced from PubChem (CID 123910325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).