2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine

C30H33N7 — CID 11977629

IUPAC2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
SMILESC[C@H](N)c1cccc(C[C@H](C)Nc2nccc(N(C)c3cc(-c4ccccc4)c4ncn(C)c4c3)n2)c1
InChIInChI=1S/C30H33N7/c1-20(15-22-9-8-12-24(16-22)21(2)31)34-30-32-14-13-28(35-30)37(4)25-17-26(23-10-6-5-7-11-23)29-27(18-25)36(3)19-33-29/h5-14,16-21H,15,31H2,1-4H3,(H,32,34,35)/t20-,21-/m0/s1
InChIKeyMTRCFWBMCVSATD-SFTDATJTSA-N
MW491.64 g/mol
LogP5.86
Rot. Bonds8

About 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine

2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 11977629) has the molecular formula C30H33N7 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
PubChem CID11977629
Molecular FormulaC30H33N7
Molecular Weight491.64 g/mol
Exact Mass491.28
IUPAC Name2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
SMILESC[C@H](N)c1cccc(C[C@H](C)Nc2nccc(N(C)c3cc(-c4ccccc4)c4ncn(C)c4c3)n2)c1
InChIInChI=1S/C30H33N7/c1-20(15-22-9-8-12-24(16-22)21(2)31)34-30-32-14-13-28(35-30)37(4)25-17-26(23-10-6-5-7-11-23)29-27(18-25)36(3)19-33-29/h5-14,16-21H,15,31H2,1-4H3,(H,32,34,35)/t20-,21-/m0/s1
InChIKeyMTRCFWBMCVSATD-SFTDATJTSA-N
XLogP5.86
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine (CID 11977629) is 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine is C[C@H](N)c1cccc(C[C@H](C)Nc2nccc(N(C)c3cc(-c4ccccc4)c4ncn(C)c4c3)n2)c1.
What is the InChIKey of 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is MTRCFWBMCVSATD-SFTDATJTSA-N. The full InChI is InChI=1S/C30H33N7/c1-20(15-22-9-8-12-24(16-22)21(2)31)34-30-32-14-13-28(35-30)37(4)25-17-26(23-10-6-5-7-11-23)29-27(18-25)36(3)19-33-29/h5-14,16-21H,15,31H2,1-4H3,(H,32,34,35)/t20-,21-/m0/s1.
What are the key properties of 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine?
2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 491.64 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11977629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).