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

C24H22FN7 — CID 122622013

IUPAC4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3cnc(N4CCCNCC4)nc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C24H22FN7/c1-31-15-19-11-16(5-6-22(19)30-31)20-14-28-24(32-9-2-7-27-8-10-32)29-23(20)17-3-4-18(13-26)21(25)12-17/h3-6,11-12,14-15,27H,2,7-10H2,1H3
InChIKeyOUSGZXFWFLYBBH-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.51
Rot. Bonds3

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

4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 122622013) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID122622013
Molecular FormulaC24H22FN7
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3cnc(N4CCCNCC4)nc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C24H22FN7/c1-31-15-19-11-16(5-6-22(19)30-31)20-14-28-24(32-9-2-7-27-8-10-32)29-23(20)17-3-4-18(13-26)21(25)12-17/h3-6,11-12,14-15,27H,2,7-10H2,1H3
InChIKeyOUSGZXFWFLYBBH-UHFFFAOYSA-N
XLogP3.51
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 122622013) is 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is Cn1cc2cc(-c3cnc(N4CCCNCC4)nc3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is OUSGZXFWFLYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7/c1-31-15-19-11-16(5-6-22(19)30-31)20-14-28-24(32-9-2-7-27-8-10-32)29-23(20)17-3-4-18(13-26)21(25)12-17/h3-6,11-12,14-15,27H,2,7-10H2,1H3.
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 427.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 122622013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).