4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

C25H25FN8 — CID 118142144

IUPAC4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(N2CCCNCC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25FN8/c1-28-24-22(16-6-7-21-19(12-16)15-33(2)32-21)23(17-4-5-18(14-27)20(26)13-17)30-25(31-24)34-10-3-8-29-9-11-34/h4-7,12-13,15,29H,3,8-11H2,1-2H3,(H,28,30,31)
InChIKeyRYOPGHUPPWONJB-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.55
Rot. Bonds4

About 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118142144) has the molecular formula C25H25FN8 and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118142144
Molecular FormulaC25H25FN8
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(N2CCCNCC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25FN8/c1-28-24-22(16-6-7-21-19(12-16)15-33(2)32-21)23(17-4-5-18(14-27)20(26)13-17)30-25(31-24)34-10-3-8-29-9-11-34/h4-7,12-13,15,29H,3,8-11H2,1-2H3,(H,28,30,31)
InChIKeyRYOPGHUPPWONJB-UHFFFAOYSA-N
XLogP3.55
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 118142144) is 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is CNc1nc(N2CCCNCC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is RYOPGHUPPWONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8/c1-28-24-22(16-6-7-21-19(12-16)15-33(2)32-21)23(17-4-5-18(14-27)20(26)13-17)30-25(31-24)34-10-3-8-29-9-11-34/h4-7,12-13,15,29H,3,8-11H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 456.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118142144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).