[4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

C25H27N7O2 — CID 56673351

IUPAC[4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4n3C)CC2)nc1N
InChIInChI=1S/C25H27N7O2/c1-31-20-9-5-4-8-19(20)29-25(31)32-13-11-16(12-14-32)28-24-27-15-18(23(26)30-24)22(33)17-7-3-6-10-21(17)34-2/h3-10,15-16H,11-14H2,1-2H3,(H3,26,27,28,30)
InChIKeyQGPXDEWFOFUHGF-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.27
Rot. Bonds6

About [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

[4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (PubChem CID 56673351) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
PubChem CID56673351
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name[4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4n3C)CC2)nc1N
InChIInChI=1S/C25H27N7O2/c1-31-20-9-5-4-8-19(20)29-25(31)32-13-11-16(12-14-32)28-24-27-15-18(23(26)30-24)22(33)17-7-3-6-10-21(17)34-2/h3-10,15-16H,11-14H2,1-2H3,(H3,26,27,28,30)
InChIKeyQGPXDEWFOFUHGF-UHFFFAOYSA-N
XLogP3.27
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (CID 56673351) is [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4n3C)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The InChIKey is QGPXDEWFOFUHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-31-20-9-5-4-8-19(20)29-25(31)32-13-11-16(12-14-32)28-24-27-15-18(23(26)30-24)22(33)17-7-3-6-10-21(17)34-2/h3-10,15-16H,11-14H2,1-2H3,(H3,26,27,28,30).
What are the key properties of [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
[4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone has a molecular weight of 457.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 56673351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).