N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C27H23ClN4O — CID 123995525

IUPACN-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(Cl)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H23ClN4O/c1-16-15-33-25-9-7-21(12-23(16)25)24-13-27(32-18(3)31-24)30-17(2)19-5-4-6-20(11-19)22-8-10-26(28)29-14-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyCTNMYQHJVUILIM-KRWDZBQOSA-N
MW454.96 g/mol
LogP7.40
Rot. Bonds5

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

N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123995525) has the molecular formula C27H23ClN4O and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123995525
Molecular FormulaC27H23ClN4O
Molecular Weight454.96 g/mol
Exact Mass454.16
IUPAC NameN-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(Cl)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H23ClN4O/c1-16-15-33-25-9-7-21(12-23(16)25)24-13-27(32-18(3)31-24)30-17(2)19-5-4-6-20(11-19)22-8-10-26(28)29-14-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyCTNMYQHJVUILIM-KRWDZBQOSA-N
XLogP7.40
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-5-carboxamide
CID 46886478
1-[4-(1-Benzofuran-5-yl)pyridin-2-yl]piperazine
CID 155920137
6-(furan-2-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 44223937
(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
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977057
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123995525) is N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(Cl)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is CTNMYQHJVUILIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23ClN4O/c1-16-15-33-25-9-7-21(12-23(16)25)24-13-27(32-18(3)31-24)30-17(2)19-5-4-6-20(11-19)22-8-10-26(28)29-14-22/h4-15,17H,1-3H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 454.96 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123995525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).