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

C25H21ClN6O — CID 127035211

IUPACN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(Cl)c3c2)n1
InChIInChI=1S/C25H21ClN6O/c1-14(16-4-3-5-17(8-16)19-11-28-25(27)29-12-19)30-24-10-22(31-15(2)32-24)18-6-7-23-20(9-18)21(26)13-33-23/h3-14H,1-2H3,(H2,27,28,29)(H,30,31,32)/t14-/m0/s1
InChIKeyKUTOGUMJRPIWJX-AWEZNQCLSA-N
MW456.94 g/mol
LogP6.06
Rot. Bonds5

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

N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (PubChem CID 127035211) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
PubChem CID127035211
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(Cl)c3c2)n1
InChIInChI=1S/C25H21ClN6O/c1-14(16-4-3-5-17(8-16)19-11-28-25(27)29-12-19)30-24-10-22(31-15(2)32-24)18-6-7-23-20(9-18)21(26)13-33-23/h3-14H,1-2H3,(H2,27,28,29)(H,30,31,32)/t14-/m0/s1
InChIKeyKUTOGUMJRPIWJX-AWEZNQCLSA-N
XLogP6.06
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-N-[4-(furan-2-yl)butyl]-1-phenylethane-1,2-diamine
CID 71602649
N-[(1S)-1-(3-bromophenyl)ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
CID 70977052
2-Chloro-5-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenol
CID 70977629
6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977633
N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977662
N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70978741
N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 71465508
N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123242362
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 123797772
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127024615
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-4-amine
CID 127024633

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (CID 127035211) is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(Cl)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The InChIKey is KUTOGUMJRPIWJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-14(16-4-3-5-17(8-16)19-11-28-25(27)29-12-19)30-24-10-22(31-15(2)32-24)18-6-7-23-20(9-18)21(26)13-33-23/h3-14H,1-2H3,(H2,27,28,29)(H,30,31,32)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine has a molecular weight of 456.94 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(3-chloro-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127035211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).