N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C33H32FN7OS — CID 44511837

IUPACN-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C33H32FN7OS/c1-39-12-14-40(15-13-39)24-7-5-23(6-8-24)36-31-32-35-10-11-41(32)19-28(37-31)21-4-9-26(34)27(17-21)38-33(42)29-18-25-20-2-3-22(16-20)30(25)43-29/h4-11,17-20,22H,2-3,12-16H2,1H3,(H,36,37)(H,38,42)
InChIKeyNPTDTEPGUYEMGX-UHFFFAOYSA-N
MW593.73 g/mol
LogP6.71
Rot. Bonds6

About N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44511837) has the molecular formula C33H32FN7OS and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
PubChem CID44511837
Molecular FormulaC33H32FN7OS
Molecular Weight593.73 g/mol
Exact Mass593.24
IUPAC NameN-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C33H32FN7OS/c1-39-12-14-40(15-13-39)24-7-5-23(6-8-24)36-31-32-35-10-11-41(32)19-28(37-31)21-4-9-26(34)27(17-21)38-33(42)29-18-25-20-2-3-22(16-20)30(25)43-29/h4-11,17-20,22H,2-3,12-16H2,1H3,(H,36,37)(H,38,42)
InChIKeyNPTDTEPGUYEMGX-UHFFFAOYSA-N
XLogP6.71
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
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-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The IUPAC name of N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44511837) is N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)cn4ccnc34)cc2)CC1.
What is the InChIKey of N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The InChIKey is NPTDTEPGUYEMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7OS/c1-39-12-14-40(15-13-39)24-7-5-23(6-8-24)36-31-32-35-10-11-41(32)19-28(37-31)21-4-9-26(34)27(17-21)38-33(42)29-18-25-20-2-3-22(16-20)30(25)43-29/h4-11,17-20,22H,2-3,12-16H2,1H3,(H,36,37)(H,38,42).
What are the key properties of N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44511837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).