5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine

C26H29F2N7O — CID 118859940

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCN(C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)9-18(10-22(25)35)24-21(28)12-30-26(33-24)32-23-6-5-17(11-29-23)14-36-19-7-8-34(4)13-19/h5-6,9-12,15,19H,7-8,13-14H2,1-4H3,(H,29,30,32,33)
InChIKeyJNQWZFJWTBSFSP-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.02
Rot. Bonds7

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118859940) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID118859940
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCN(C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)9-18(10-22(25)35)24-21(28)12-30-26(33-24)32-23-6-5-17(11-29-23)14-36-19-7-8-34(4)13-19/h5-6,9-12,15,19H,7-8,13-14H2,1-4H3,(H,29,30,32,33)
InChIKeyJNQWZFJWTBSFSP-UHFFFAOYSA-N
XLogP5.02
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.02
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-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine (CID 118859940) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-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-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCN(C)C5)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-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is JNQWZFJWTBSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)9-18(10-22(25)35)24-21(28)12-30-26(33-24)32-23-6-5-17(11-29-23)14-36-19-7-8-34(4)13-19/h5-6,9-12,15,19H,7-8,13-14H2,1-4H3,(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-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 493.56 g/mol, XLogP of 5.02, 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-[(1-methylpyrrolidin-3-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118859940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).