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

C32H34N6O — CID 127037508

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H34N6O/c1-21-20-39-30-10-8-26(17-28(21)30)29-18-31(36-23(3)35-29)34-22(2)24-6-5-7-25(16-24)27-9-11-32(33-19-27)38-14-12-37(4)13-15-38/h5-11,16-20,22H,12-15H2,1-4H3,(H,34,35,36)/t22-/m0/s1
InChIKeyIJJHKYRLHRIQNP-QFIPXVFZSA-N
MW518.67 g/mol
LogP6.49
Rot. Bonds6

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127037508) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine
PubChem CID127037508
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H34N6O/c1-21-20-39-30-10-8-26(17-28(21)30)29-18-31(36-23(3)35-29)34-22(2)24-6-5-7-25(16-24)27-9-11-32(33-19-27)38-14-12-37(4)13-15-38/h5-11,16-20,22H,12-15H2,1-4H3,(H,34,35,36)/t22-/m0/s1
InChIKeyIJJHKYRLHRIQNP-QFIPXVFZSA-N
XLogP6.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine (CID 127037508) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is IJJHKYRLHRIQNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34N6O/c1-21-20-39-30-10-8-26(17-28(21)30)29-18-31(36-23(3)35-29)34-22(2)24-6-5-7-25(16-24)27-9-11-32(33-19-27)38-14-12-37(4)13-15-38/h5-11,16-20,22H,12-15H2,1-4H3,(H,34,35,36)/t22-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 518.67 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127037508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).