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

C25H25FN8 — CID 118142175

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25FN8/c1-29-24-22(15-5-6-21-18(11-15)14-33(2)32-21)23(16-3-4-17(13-27)20(26)12-16)30-25(31-24)34-9-7-19(28)8-10-34/h3-6,11-12,14,19H,7-10,28H2,1-2H3,(H,29,30,31)
InChIKeyDTIBLMVLCQBGCB-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.68
Rot. Bonds4

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

4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118142175) has the molecular formula C25H25FN8 and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118142175
Molecular FormulaC25H25FN8
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1
InChIInChI=1S/C25H25FN8/c1-29-24-22(15-5-6-21-18(11-15)14-33(2)32-21)23(16-3-4-17(13-27)20(26)12-16)30-25(31-24)34-9-7-19(28)8-10-34/h3-6,11-12,14,19H,7-10,28H2,1-2H3,(H,29,30,31)
InChIKeyDTIBLMVLCQBGCB-UHFFFAOYSA-N
XLogP3.68
TPSA108.68 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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 118142175) is 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is CNc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c1-c1ccc2nn(C)cc2c1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is DTIBLMVLCQBGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8/c1-29-24-22(15-5-6-21-18(11-15)14-33(2)32-21)23(16-3-4-17(13-27)20(26)12-16)30-25(31-24)34-9-7-19(28)8-10-34/h3-6,11-12,14,19H,7-10,28H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-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 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118142175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).