(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone

C28H35FN6O3S — CID 69161793

IUPAC(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCC(CNCc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)nc1
InChIInChI=1S/C28H35FN6O3S/c1-3-4-5-20-6-8-26(31-17-20)28(36)35-12-10-21(11-13-35)16-30-18-22-14-27(33-19-32-22)34-25-9-7-23(15-24(25)29)39(2,37)38/h6-9,14-15,17,19,21,30H,3-5,10-13,16,18H2,1-2H3,(H,32,33,34)
InChIKeyHQCHNHZGVSEWLF-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.14
Rot. Bonds11

About (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone

(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 69161793) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID69161793
Molecular FormulaC28H35FN6O3S
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Name(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCC(CNCc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)nc1
InChIInChI=1S/C28H35FN6O3S/c1-3-4-5-20-6-8-26(31-17-20)28(36)35-12-10-21(11-13-35)16-30-18-22-14-27(33-19-32-22)34-25-9-7-23(15-24(25)29)39(2,37)38/h6-9,14-15,17,19,21,30H,3-5,10-13,16,18H2,1-2H3,(H,32,33,34)
InChIKeyHQCHNHZGVSEWLF-UHFFFAOYSA-N
XLogP4.14
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone (CID 69161793) is (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone is CCCCc1ccc(C(=O)N2CCC(CNCc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)nc1.
What is the InChIKey of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is HQCHNHZGVSEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-3-4-5-20-6-8-26(31-17-20)28(36)35-12-10-21(11-13-35)16-30-18-22-14-27(33-19-32-22)34-25-9-7-23(15-24(25)29)39(2,37)38/h6-9,14-15,17,19,21,30H,3-5,10-13,16,18H2,1-2H3,(H,32,33,34).
What are the key properties of (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone?
(5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 554.69 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-2-pyridinyl)-[4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 69161793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).