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

C27H24ClN5O — CID 127024481

IUPACN-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H24ClN5O/c1-15-14-34-25-8-7-20(10-22(15)25)24-12-26(33-17(3)32-24)31-16(2)18-5-4-6-19(9-18)21-11-23(29)27(28)30-13-21/h4-14,16H,29H2,1-3H3,(H,31,32,33)/t16-/m0/s1
InChIKeyHBXJDTSHVNAETN-INIZCTEOSA-N
MW469.98 g/mol
LogP6.98
Rot. Bonds5

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

N-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024481) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-amino-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-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127024481
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC NameN-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(Cl)c(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H24ClN5O/c1-15-14-34-25-8-7-20(10-22(15)25)24-12-26(33-17(3)32-24)31-16(2)18-5-4-6-19(9-18)21-11-23(29)27(28)30-13-21/h4-14,16H,29H2,1-3H3,(H,31,32,33)/t16-/m0/s1
InChIKeyHBXJDTSHVNAETN-INIZCTEOSA-N
XLogP6.98
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-amino-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-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024481) is N-[(1S)-1-[3-(5-amino-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-(5-amino-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-(5-amino-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(-c3cnc(Cl)c(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is HBXJDTSHVNAETN-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-15-14-34-25-8-7-20(10-22(15)25)24-12-26(33-17(3)32-24)31-16(2)18-5-4-6-19(9-18)21-11-23(29)27(28)30-13-21/h4-14,16H,29H2,1-3H3,(H,31,32,33)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 469.98 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(5-amino-6-chloro-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).