N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide

C25H23N7OS — CID 70977637

IUPACN-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nc(NC(C)c2cccc(NC(=O)c3ccn(C)n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H23N7OS/c1-15(17-5-4-6-19(11-17)30-25(33)21-9-10-32(3)31-21)27-24-13-22(28-16(2)29-24)18-7-8-20-23(12-18)34-14-26-20/h4-15H,1-3H3,(H,30,33)(H,27,28,29)
InChIKeyPVVNHFOPPMCSHR-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.22
Rot. Bonds6

About N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide

N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 70977637) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID70977637
Molecular FormulaC25H23N7OS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC NameN-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nc(NC(C)c2cccc(NC(=O)c3ccn(C)n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H23N7OS/c1-15(17-5-4-6-19(11-17)30-25(33)21-9-10-32(3)31-21)27-24-13-22(28-16(2)29-24)18-7-8-20-23(12-18)34-14-26-20/h4-15H,1-3H3,(H,30,33)(H,27,28,29)
InChIKeyPVVNHFOPPMCSHR-UHFFFAOYSA-N
XLogP5.22
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide (CID 70977637) is N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide is Cc1nc(NC(C)c2cccc(NC(=O)c3ccn(C)n3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is PVVNHFOPPMCSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-15(17-5-4-6-19(11-17)30-25(33)21-9-10-32(3)31-21)27-24-13-22(28-16(2)29-24)18-7-8-20-23(12-18)34-14-26-20/h4-15H,1-3H3,(H,30,33)(H,27,28,29).
What are the key properties of N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70977637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).