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

C33H36N6O — CID 127034854

IUPACN-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C33H36N6O/c1-5-38-13-15-39(16-14-38)33-12-10-28(20-34-33)26-8-6-7-25(17-26)23(3)35-32-19-30(36-24(4)37-32)27-9-11-31-29(18-27)22(2)21-40-31/h6-12,17-21,23H,5,13-16H2,1-4H3,(H,35,36,37)/t23-/m0/s1
InChIKeyLINOHAMFHPWUDJ-QHCPKHFHSA-N
MW532.69 g/mol
LogP6.88
Rot. Bonds7

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

N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127034854) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127034854
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC NameN-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1
InChIInChI=1S/C33H36N6O/c1-5-38-13-15-39(16-14-38)33-12-10-28(20-34-33)26-8-6-7-25(17-26)23(3)35-32-19-30(36-24(4)37-32)27-9-11-31-29(18-27)22(2)21-40-31/h6-12,17-21,23H,5,13-16H2,1-4H3,(H,35,36,37)/t23-/m0/s1
InChIKeyLINOHAMFHPWUDJ-QHCPKHFHSA-N
XLogP6.88
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127034854) is N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is CCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn2)CC1.
What is the InChIKey of N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is LINOHAMFHPWUDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36N6O/c1-5-38-13-15-39(16-14-38)33-12-10-28(20-34-33)26-8-6-7-25(17-26)23(3)35-32-19-30(36-24(4)37-32)27-9-11-31-29(18-27)22(2)21-40-31/h6-12,17-21,23H,5,13-16H2,1-4H3,(H,35,36,37)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 532.69 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127034854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).