2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

C27H27ClN8O3 — CID 170547538

IUPAC2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2ncc(OC)c(Nc3cn[nH]c3-c3nc4ccc(CN5CCOCC5)cc4[nH]3)n2)cc1Cl
InChIInChI=1S/C27H27ClN8O3/c1-37-22-6-4-17(12-18(22)28)25-29-14-23(38-2)26(34-25)33-21-13-30-35-24(21)27-31-19-5-3-16(11-20(19)32-27)15-36-7-9-39-10-8-36/h3-6,11-14H,7-10,15H2,1-2H3,(H,30,35)(H,31,32)(H,29,33,34)
InChIKeyZQFVXKSTXOOWCP-UHFFFAOYSA-N
MW547.02 g/mol
LogP4.66
Rot. Bonds8

About 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 170547538) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
PubChem CID170547538
Molecular FormulaC27H27ClN8O3
Molecular Weight547.02 g/mol
Exact Mass546.19
IUPAC Name2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
SMILESCOc1ccc(-c2ncc(OC)c(Nc3cn[nH]c3-c3nc4ccc(CN5CCOCC5)cc4[nH]3)n2)cc1Cl
InChIInChI=1S/C27H27ClN8O3/c1-37-22-6-4-17(12-18(22)28)25-29-14-23(38-2)26(34-25)33-21-13-30-35-24(21)27-31-19-5-3-16(11-20(19)32-27)15-36-7-9-39-10-8-36/h3-6,11-14H,7-10,15H2,1-2H3,(H,30,35)(H,31,32)(H,29,33,34)
InChIKeyZQFVXKSTXOOWCP-UHFFFAOYSA-N
XLogP4.66
TPSA126.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (CID 170547538) is 2-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is COc1ccc(-c2ncc(OC)c(Nc3cn[nH]c3-c3nc4ccc(CN5CCOCC5)cc4[nH]3)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
The InChIKey is ZQFVXKSTXOOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-37-22-6-4-17(12-18(22)28)25-29-14-23(38-2)26(34-25)33-21-13-30-35-24(21)27-31-19-5-3-16(11-20(19)32-27)15-36-7-9-39-10-8-36/h3-6,11-14H,7-10,15H2,1-2H3,(H,30,35)(H,31,32)(H,29,33,34).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?
2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 547.02 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 170547538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).