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

C30H31N7O — CID 70978387

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCNCC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C30H31N7O/c1-19-18-38-28-8-7-24(14-26(19)28)27-15-29(36-21(3)35-27)34-20(2)22-5-4-6-23(13-22)25-16-32-30(33-17-25)37-11-9-31-10-12-37/h4-8,13-18,20,31H,9-12H2,1-3H3,(H,34,35,36)/t20-/m0/s1
InChIKeyBGAWAXJXPZATBR-FQEVSTJZSA-N
MW505.63 g/mol
LogP5.55
Rot. Bonds6

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978387) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978387
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCNCC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C30H31N7O/c1-19-18-38-28-8-7-24(14-26(19)28)27-15-29(36-21(3)35-27)34-20(2)22-5-4-6-23(13-22)25-16-32-30(33-17-25)37-11-9-31-10-12-37/h4-8,13-18,20,31H,9-12H2,1-3H3,(H,34,35,36)/t20-/m0/s1
InChIKeyBGAWAXJXPZATBR-FQEVSTJZSA-N
XLogP5.55
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70978387) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(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-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is BGAWAXJXPZATBR-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N7O/c1-19-18-38-28-8-7-24(14-26(19)28)27-15-29(36-21(3)35-27)34-20(2)22-5-4-6-23(13-22)25-16-32-30(33-17-25)37-11-9-31-10-12-37/h4-8,13-18,20,31H,9-12H2,1-3H3,(H,34,35,36)/t20-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 505.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).