5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine

C26H28F2N6O2 — CID 118859819

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCOCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H28F2N6O2/c1-15(2)34-16(3)31-25-20(27)10-18(11-22(25)34)24-21(28)13-30-26(33-24)32-23-5-4-17(12-29-23)14-36-19-6-8-35-9-7-19/h4-5,10-13,15,19H,6-9,14H2,1-3H3,(H,29,30,32,33)
InChIKeyDKQUQNSVVCLADU-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.50
Rot. Bonds7

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118859819) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID118859819
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCOCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H28F2N6O2/c1-15(2)34-16(3)31-25-20(27)10-18(11-22(25)34)24-21(28)13-30-26(33-24)32-23-5-4-17(12-29-23)14-36-19-6-8-35-9-7-19/h4-5,10-13,15,19H,6-9,14H2,1-3H3,(H,29,30,32,33)
InChIKeyDKQUQNSVVCLADU-UHFFFAOYSA-N
XLogP5.50
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine (CID 118859819) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCOCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is DKQUQNSVVCLADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-15(2)34-16(3)31-25-20(27)10-18(11-22(25)34)24-21(28)13-30-26(33-24)32-23-5-4-17(12-29-23)14-36-19-6-8-35-9-7-19/h4-5,10-13,15,19H,6-9,14H2,1-3H3,(H,29,30,32,33).
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 494.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(oxan-4-yloxymethyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).