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

C34H38N6O2S — CID 44511776

IUPACN-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)C2CCC3C2)cccc1-c1cc(Nc2ccc(N3CCCN(C)CC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C34H38N6O2S/c1-21-26(6-4-7-28(21)37-33(41)30-18-27-22-8-9-23(16-22)32(27)43-30)24-17-29(34(42)39(3)20-24)36-31-11-10-25(19-35-31)40-13-5-12-38(2)14-15-40/h4,6-7,10-11,17-20,22-23H,5,8-9,12-16H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyPSNGWOCUZTXXAO-UHFFFAOYSA-N
MW594.79 g/mol
LogP6.32
Rot. Bonds6

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

N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44511776) has the molecular formula C34H38N6O2S and a molecular weight of 594.79 g/mol. Its IUPAC name is N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
PubChem CID44511776
Molecular FormulaC34H38N6O2S
Molecular Weight594.79 g/mol
Exact Mass594.28
IUPAC NameN-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)C2CCC3C2)cccc1-c1cc(Nc2ccc(N3CCCN(C)CC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C34H38N6O2S/c1-21-26(6-4-7-28(21)37-33(41)30-18-27-22-8-9-23(16-22)32(27)43-30)24-17-29(34(42)39(3)20-24)36-31-11-10-25(19-35-31)40-13-5-12-38(2)14-15-40/h4,6-7,10-11,17-20,22-23H,5,8-9,12-16H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyPSNGWOCUZTXXAO-UHFFFAOYSA-N
XLogP6.32
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900437
4-tert-butyl-N-[3-[5-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
CID 24901230
N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740580
N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740578
4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 24901369
N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24901013
N-[3-[5-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]formamide
CID 143646175
N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(4-propylpiperazin-1-yl)anilino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71122000
5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
CID 58266984
5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
CID 58267021
5-(3-amino-2,5-difluorophenyl)-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
CID 68900378
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 59557867

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The IUPAC name of N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44511776) is N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The canonical SMILES for N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is Cc1c(NC(=O)c2cc3c(s2)C2CCC3C2)cccc1-c1cc(Nc2ccc(N3CCCN(C)CC3)cn2)c(=O)n(C)c1.
What is the InChIKey of N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The InChIKey is PSNGWOCUZTXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2S/c1-21-26(6-4-7-28(21)37-33(41)30-18-27-22-8-9-23(16-22)32(27)43-30)24-17-29(34(42)39(3)20-24)36-31-11-10-25(19-35-31)40-13-5-12-38(2)14-15-40/h4,6-7,10-11,17-20,22-23H,5,8-9,12-16H2,1-3H3,(H,35,36)(H,37,41).
What are the key properties of N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 594.79 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44511776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).