2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

C26H25FN8O2 — CID 170547477

IUPAC2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
SMILESCOc1cnc(-c2ccc(F)cc2)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C26H25FN8O2/c1-36-22-14-28-24(17-3-5-18(27)6-4-17)33-25(22)32-21-13-29-34-23(21)26-30-19-7-2-16(12-20(19)31-26)15-35-8-10-37-11-9-35/h2-7,12-14H,8-11,15H2,1H3,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyVNAPWXCXBLSSSE-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.13
Rot. Bonds7

About 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 170547477) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
PubChem CID170547477
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
SMILESCOc1cnc(-c2ccc(F)cc2)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C26H25FN8O2/c1-36-22-14-28-24(17-3-5-18(27)6-4-17)33-25(22)32-21-13-29-34-23(21)26-30-19-7-2-16(12-20(19)31-26)15-35-8-10-37-11-9-35/h2-7,12-14H,8-11,15H2,1H3,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyVNAPWXCXBLSSSE-UHFFFAOYSA-N
XLogP4.13
TPSA116.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (CID 170547477) is 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is COc1cnc(-c2ccc(F)cc2)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is VNAPWXCXBLSSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-36-22-14-28-24(17-3-5-18(27)6-4-17)33-25(22)32-21-13-29-34-23(21)26-30-19-7-2-16(12-20(19)31-26)15-35-8-10-37-11-9-35/h2-7,12-14H,8-11,15H2,1H3,(H,29,34)(H,30,31)(H,28,32,33).
What are the key properties of 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 500.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 170547477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).