N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C32H33FN6O2S — CID 44512193

IUPACN-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCc1c(-c2c[nH]c(=O)c(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc(F)c1NC(=O)c1cc2c(s1)C1CCC2C1
InChIInChI=1S/C32H33FN6O2S/c1-18-23(6-7-25(33)29(18)37-32(41)27-15-24-19-3-4-20(13-19)30(24)42-27)21-14-26(31(40)35-16-21)36-28-8-5-22(17-34-28)39-11-9-38(2)10-12-39/h5-8,14-17,19-20H,3-4,9-13H2,1-2H3,(H,34,36)(H,35,40)(H,37,41)
InChIKeyLHRSKSUUJHCKMP-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.06
Rot. Bonds6

About N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44512193) has the molecular formula C32H33FN6O2S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
PubChem CID44512193
Molecular FormulaC32H33FN6O2S
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC NameN-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCc1c(-c2c[nH]c(=O)c(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc(F)c1NC(=O)c1cc2c(s1)C1CCC2C1
InChIInChI=1S/C32H33FN6O2S/c1-18-23(6-7-25(33)29(18)37-32(41)27-15-24-19-3-4-20(13-19)30(24)42-27)21-14-26(31(40)35-16-21)36-28-8-5-22(17-34-28)39-11-9-38(2)10-12-39/h5-8,14-17,19-20H,3-4,9-13H2,1-2H3,(H,34,36)(H,35,40)(H,37,41)
InChIKeyLHRSKSUUJHCKMP-UHFFFAOYSA-N
XLogP6.06
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The IUPAC name of N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44512193) is N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.
What is the SMILES notation for N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The canonical SMILES for N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is Cc1c(-c2c[nH]c(=O)c(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc(F)c1NC(=O)c1cc2c(s1)C1CCC2C1.
What is the InChIKey of N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The InChIKey is LHRSKSUUJHCKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2S/c1-18-23(6-7-25(33)29(18)37-32(41)27-15-24-19-3-4-20(13-19)30(24)42-27)21-14-26(31(40)35-16-21)36-28-8-5-22(17-34-28)39-11-9-38(2)10-12-39/h5-8,14-17,19-20H,3-4,9-13H2,1-2H3,(H,34,36)(H,35,40)(H,37,41).
What are the key properties of N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44512193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).