6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine

C22H24N8 — CID 134146959

IUPAC6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine
SMILESC[C@H]1CN(C)CCN1c1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIInChI=1S/C22H24N8/c1-16-13-28(2)9-10-29(16)17-7-8-20(23-12-17)27-21-11-22(25-14-24-21)30-15-26-18-5-3-4-6-19(18)30/h3-8,11-12,14-16H,9-10,13H2,1-2H3,(H,23,24,25,27)/t16-/m0/s1
InChIKeyNLHYGQYUFSGNSW-INIZCTEOSA-N
MW400.49 g/mol
LogP3.09
Rot. Bonds4

About 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine

6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 134146959) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine
PubChem CID134146959
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine
SMILESC[C@H]1CN(C)CCN1c1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIInChI=1S/C22H24N8/c1-16-13-28(2)9-10-29(16)17-7-8-20(23-12-17)27-21-11-22(25-14-24-21)30-15-26-18-5-3-4-6-19(18)30/h3-8,11-12,14-16H,9-10,13H2,1-2H3,(H,23,24,25,27)/t16-/m0/s1
InChIKeyNLHYGQYUFSGNSW-INIZCTEOSA-N
XLogP3.09
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine (CID 134146959) is 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine is C[C@H]1CN(C)CCN1c1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1.
What is the InChIKey of 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is NLHYGQYUFSGNSW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N8/c1-16-13-28(2)9-10-29(16)17-7-8-20(23-12-17)27-21-11-22(25-14-24-21)30-15-26-18-5-3-4-6-19(18)30/h3-8,11-12,14-16H,9-10,13H2,1-2H3,(H,23,24,25,27)/t16-/m0/s1.
What are the key properties of 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine?
6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 400.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-N-[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 134146959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).