N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine

C24H21N7S — CID 127035359

IUPACN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N7S/c1-14(16-4-3-5-17(8-16)19-11-26-24(25)27-12-19)29-23-10-21(30-15(2)31-23)18-6-7-20-22(9-18)32-13-28-20/h3-14H,1-2H3,(H2,25,26,27)(H,29,30,31)/t14-/m0/s1
InChIKeyWPQSOGQNBYEPCQ-AWEZNQCLSA-N
MW439.55 g/mol
LogP5.27
Rot. Bonds5

About N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine

N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine (PubChem CID 127035359) has the molecular formula C24H21N7S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
PubChem CID127035359
Molecular FormulaC24H21N7S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N7S/c1-14(16-4-3-5-17(8-16)19-11-26-24(25)27-12-19)29-23-10-21(30-15(2)31-23)18-6-7-20-22(9-18)32-13-28-20/h3-14H,1-2H3,(H2,25,26,27)(H,29,30,31)/t14-/m0/s1
InChIKeyWPQSOGQNBYEPCQ-AWEZNQCLSA-N
XLogP5.27
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine (CID 127035359) is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
The InChIKey is WPQSOGQNBYEPCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21N7S/c1-14(16-4-3-5-17(8-16)19-11-26-24(25)27-12-19)29-23-10-21(30-15(2)31-23)18-6-7-20-22(9-18)32-13-28-20/h3-14H,1-2H3,(H2,25,26,27)(H,29,30,31)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine?
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine has a molecular weight of 439.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127035359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).