N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide

C30H33FN8OS — CID 155527550

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIInChI=1S/C30H33FN8OS/c1-38-16-11-21(12-17-38)28(40)37-30-36-26(20-2-4-22(31)5-3-20)27(41-30)25-10-13-33-29(35-25)34-23-6-8-24(9-7-23)39-18-14-32-15-19-39/h2-10,13,21,32H,11-12,14-19H2,1H3,(H,33,34,35)(H,36,37,40)
InChIKeyVCBBHUKMCISGES-UHFFFAOYSA-N
MW572.71 g/mol
LogP4.84
Rot. Bonds7

About N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide

N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 155527550) has the molecular formula C30H33FN8OS and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide
PubChem CID155527550
Molecular FormulaC30H33FN8OS
Molecular Weight572.71 g/mol
Exact Mass572.25
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIInChI=1S/C30H33FN8OS/c1-38-16-11-21(12-17-38)28(40)37-30-36-26(20-2-4-22(31)5-3-20)27(41-30)25-10-13-33-29(35-25)34-23-6-8-24(9-7-23)39-18-14-32-15-19-39/h2-10,13,21,32H,11-12,14-19H2,1H3,(H,33,34,35)(H,36,37,40)
InChIKeyVCBBHUKMCISGES-UHFFFAOYSA-N
XLogP4.84
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide (CID 155527550) is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is VCBBHUKMCISGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8OS/c1-38-16-11-21(12-17-38)28(40)37-30-36-26(20-2-4-22(31)5-3-20)27(41-30)25-10-13-33-29(35-25)34-23-6-8-24(9-7-23)39-18-14-32-15-19-39/h2-10,13,21,32H,11-12,14-19H2,1H3,(H,33,34,35)(H,36,37,40).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide?
N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 155527550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).