N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide

C31H38N8O2S — CID 146498221

IUPACN-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C31H38N8O2S/c1-7-31(40)36-25-13-26(35-30-14-24(32-18-33-30)22-8-9-23-29(12-22)42-19-34-23)28(41-6)15-27(25)37(4)10-11-39-16-20(2)38(5)21(3)17-39/h7-9,12-15,18-21H,1,10-11,16-17H2,2-6H3,(H,36,40)(H,32,33,35)/t20-,21+
InChIKeyKPBFDQCNHLSIDF-OYRHEFFESA-N
MW586.77 g/mol
LogP5.09
Rot. Bonds10

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide (PubChem CID 146498221) has the molecular formula C31H38N8O2S and a molecular weight of 586.77 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
PubChem CID146498221
Molecular FormulaC31H38N8O2S
Molecular Weight586.77 g/mol
Exact Mass586.28
IUPAC NameN-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C31H38N8O2S/c1-7-31(40)36-25-13-26(35-30-14-24(32-18-33-30)22-8-9-23-29(12-22)42-19-34-23)28(41-6)15-27(25)37(4)10-11-39-16-20(2)38(5)21(3)17-39/h7-9,12-15,18-21H,1,10-11,16-17H2,2-6H3,(H,36,40)(H,32,33,35)/t20-,21+
InChIKeyKPBFDQCNHLSIDF-OYRHEFFESA-N
XLogP5.09
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide (CID 146498221) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1.
What is the InChIKey of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?
The InChIKey is KPBFDQCNHLSIDF-OYRHEFFESA-N. The full InChI is InChI=1S/C31H38N8O2S/c1-7-31(40)36-25-13-26(35-30-14-24(32-18-33-30)22-8-9-23-29(12-22)42-19-34-23)28(41-6)15-27(25)37(4)10-11-39-16-20(2)38(5)21(3)17-39/h7-9,12-15,18-21H,1,10-11,16-17H2,2-6H3,(H,36,40)(H,32,33,35)/t20-,21+.
What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?
N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 586.77 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).