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

C31H32N6O — CID 70978717

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C31H32N6O/c1-20-19-38-29-9-7-25(16-27(20)29)28-17-30(36-22(3)35-28)34-21(2)23-5-4-6-24(15-23)26-8-10-31(33-18-26)37-13-11-32-12-14-37/h4-10,15-19,21,32H,11-14H2,1-3H3,(H,34,35,36)/t21-/m0/s1
InChIKeyJPBSZJUEDMSONJ-NRFANRHFSA-N
MW504.64 g/mol
LogP6.15
Rot. Bonds6

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978717) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-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-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978717
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C31H32N6O/c1-20-19-38-29-9-7-25(16-27(20)29)28-17-30(36-22(3)35-28)34-21(2)23-5-4-6-24(15-23)26-8-10-31(33-18-26)37-13-11-32-12-14-37/h4-10,15-19,21,32H,11-14H2,1-3H3,(H,34,35,36)/t21-/m0/s1
InChIKeyJPBSZJUEDMSONJ-NRFANRHFSA-N
XLogP6.15
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
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-piperazin-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-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (CID 70978717) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-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-piperazin-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-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCNCC4)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-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is JPBSZJUEDMSONJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N6O/c1-20-19-38-29-9-7-25(16-27(20)29)28-17-30(36-22(3)35-28)34-21(2)23-5-4-6-24(15-23)26-8-10-31(33-18-26)37-13-11-32-12-14-37/h4-10,15-19,21,32H,11-14H2,1-3H3,(H,34,35,36)/t21-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 504.64 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 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-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).