N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine

C27H25FN6O — CID 67260888

IUPACN-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine
SMILESCC(C)Oc1cc(F)ccc1-c1cc(Nc2cccc(CNc3nc4ccccc4[nH]3)c2)ncn1
InChIInChI=1S/C27H25FN6O/c1-17(2)35-25-13-19(28)10-11-21(25)24-14-26(31-16-30-24)32-20-7-5-6-18(12-20)15-29-27-33-22-8-3-4-9-23(22)34-27/h3-14,16-17H,15H2,1-2H3,(H2,29,33,34)(H,30,31,32)
InChIKeyKVKYTQOZFCGKGP-UHFFFAOYSA-N
MW468.54 g/mol
LogP6.30
Rot. Bonds8

About N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine

N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine (PubChem CID 67260888) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine
PubChem CID67260888
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC NameN-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine
SMILESCC(C)Oc1cc(F)ccc1-c1cc(Nc2cccc(CNc3nc4ccccc4[nH]3)c2)ncn1
InChIInChI=1S/C27H25FN6O/c1-17(2)35-25-13-19(28)10-11-21(25)24-14-26(31-16-30-24)32-20-7-5-6-18(12-20)15-29-27-33-22-8-3-4-9-23(22)34-27/h3-14,16-17H,15H2,1-2H3,(H2,29,33,34)(H,30,31,32)
InChIKeyKVKYTQOZFCGKGP-UHFFFAOYSA-N
XLogP6.30
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine (CID 67260888) is N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine is CC(C)Oc1cc(F)ccc1-c1cc(Nc2cccc(CNc3nc4ccccc4[nH]3)c2)ncn1.
What is the InChIKey of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine?
The InChIKey is KVKYTQOZFCGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-17(2)35-25-13-19(28)10-11-21(25)24-14-26(31-16-30-24)32-20-7-5-6-18(12-20)15-29-27-33-22-8-3-4-9-23(22)34-27/h3-14,16-17H,15H2,1-2H3,(H2,29,33,34)(H,30,31,32).
What are the key properties of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine?
N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine has a molecular weight of 468.54 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 67260888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).