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

C32H35N7O — CID 70977124

IUPACN-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C32H35N7O/c1-5-38-11-13-39(14-12-38)32-33-18-27(19-34-32)25-8-6-7-24(15-25)22(3)35-31-17-29(36-23(4)37-31)26-9-10-30-28(16-26)21(2)20-40-30/h6-10,15-20,22H,5,11-14H2,1-4H3,(H,35,36,37)/t22-/m0/s1
InChIKeyQWVWRHZOCASQGL-QFIPXVFZSA-N
MW533.68 g/mol
LogP6.28
Rot. Bonds7

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

N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 70977124) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID70977124
Molecular FormulaC32H35N7O
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC NameN-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C32H35N7O/c1-5-38-11-13-39(14-12-38)32-33-18-27(19-34-32)25-8-6-7-24(15-25)22(3)35-31-17-29(36-23(4)37-31)26-9-10-30-28(16-26)21(2)20-40-30/h6-10,15-20,22H,5,11-14H2,1-4H3,(H,35,36,37)/t22-/m0/s1
InChIKeyQWVWRHZOCASQGL-QFIPXVFZSA-N
XLogP6.28
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 70977124) is N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is CCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1.
What is the InChIKey of N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is QWVWRHZOCASQGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H35N7O/c1-5-38-11-13-39(14-12-38)32-33-18-27(19-34-32)25-8-6-7-24(15-25)22(3)35-31-17-29(36-23(4)37-31)26-9-10-30-28(16-26)21(2)20-40-30/h6-10,15-20,22H,5,11-14H2,1-4H3,(H,35,36,37)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 533.68 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 70977124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).