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

C27H26FN7OS — CID 155560462

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CC1
InChIInChI=1S/C27H26FN7OS/c28-19-5-3-17(4-6-19)23-24(37-27(33-23)34-25(36)18-1-2-18)22-11-12-30-26(32-22)31-20-7-9-21(10-8-20)35-15-13-29-14-16-35/h3-12,18,29H,1-2,13-16H2,(H,30,31,32)(H,33,34,36)
InChIKeyBLBYEXNBBHKHRY-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.91
Rot. Bonds7

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

N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 155560462) has the molecular formula C27H26FN7OS and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID155560462
Molecular FormulaC27H26FN7OS
Molecular Weight515.62 g/mol
Exact Mass515.19
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CC1
InChIInChI=1S/C27H26FN7OS/c28-19-5-3-17(4-6-19)23-24(37-27(33-23)34-25(36)18-1-2-18)22-11-12-30-26(32-22)31-20-7-9-21(10-8-20)35-15-13-29-14-16-35/h3-12,18,29H,1-2,13-16H2,(H,30,31,32)(H,33,34,36)
InChIKeyBLBYEXNBBHKHRY-UHFFFAOYSA-N
XLogP4.91
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]cyclopropanecarboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 155560462) is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CC1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is BLBYEXNBBHKHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7OS/c28-19-5-3-17(4-6-19)23-24(37-27(33-23)34-25(36)18-1-2-18)22-11-12-30-26(32-22)31-20-7-9-21(10-8-20)35-15-13-29-14-16-35/h3-12,18,29H,1-2,13-16H2,(H,30,31,32)(H,33,34,36).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 515.62 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]cyclopropanecarboxamide is sourced from PubChem (CID 155560462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).