6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine

C29H29N7S — CID 70977038

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCCCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H29N7S/c1-19(33-28-15-26(34-20(2)35-28)23-9-10-25-27(14-23)37-18-32-25)21-7-6-8-22(13-21)24-16-30-29(31-17-24)36-11-4-3-5-12-36/h6-10,13-19H,3-5,11-12H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeyBFKPNCDSXABHBK-IBGZPJMESA-N
MW507.67 g/mol
LogP6.68
Rot. Bonds6

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977038) has the molecular formula C29H29N7S and a molecular weight of 507.67 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977038
Molecular FormulaC29H29N7S
Molecular Weight507.67 g/mol
Exact Mass507.22
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCCCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C29H29N7S/c1-19(33-28-15-26(34-20(2)35-28)23-9-10-25-27(14-23)37-18-32-25)21-7-6-8-22(13-21)24-16-30-29(31-17-24)36-11-4-3-5-12-36/h6-10,13-19H,3-5,11-12H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeyBFKPNCDSXABHBK-IBGZPJMESA-N
XLogP6.68
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977038) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCCCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is BFKPNCDSXABHBK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29N7S/c1-19(33-28-15-26(34-20(2)35-28)23-9-10-25-27(14-23)37-18-32-25)21-7-6-8-22(13-21)24-16-30-29(31-17-24)36-11-4-3-5-12-36/h6-10,13-19H,3-5,11-12H2,1-2H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 507.67 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).