N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C55H65F2N15O — CID 145006885

IUPACN-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CC2CC1CN2Cc1ccc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)nc1.Cc1nc2ccc(-c3nc(Nc4ccc(OCC5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H33FN8.C27H32FN7O/c1-5-35-15-22-11-21(35)16-36(22)14-19-6-9-26(30-12-19)33-28-31-13-23(29)27(34-28)20-7-8-24-25(10-20)37(17(2)3)18(4)32-24;1-17(2)35-18(3)31-23-7-5-20(13-24(23)35)26-22(28)15-30-27(33-26)32-25-8-6-21(14-29-25)36-16-19-9-11-34(4)12-10-19/h6-10,12-13,17,21-22H,5,11,14-16H2,1-4H3,(H,30,31,33,34);5-8,13-15,17,19H,9-12,16H2,1-4H3,(H,29,30,32,33)
InChIKeyPQUGIHDFUJGFKI-UHFFFAOYSA-N
MW990.22 g/mol
LogP10.32
Rot. Bonds14

About N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 145006885) has the molecular formula C55H65F2N15O and a molecular weight of 990.22 g/mol. Its IUPAC name is N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID145006885
Molecular FormulaC55H65F2N15O
Molecular Weight990.22 g/mol
Exact Mass989.55
IUPAC NameN-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CC2CC1CN2Cc1ccc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)nc1.Cc1nc2ccc(-c3nc(Nc4ccc(OCC5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C28H33FN8.C27H32FN7O/c1-5-35-15-22-11-21(35)16-36(22)14-19-6-9-26(30-12-19)33-28-31-13-23(29)27(34-28)20-7-8-24-25(10-20)37(17(2)3)18(4)32-24;1-17(2)35-18(3)31-23-7-5-20(13-24(23)35)26-22(28)15-30-27(33-26)32-25-8-6-21(14-29-25)36-16-19-9-11-34(4)12-10-19/h6-10,12-13,17,21-22H,5,11,14-16H2,1-4H3,(H,30,31,33,34);5-8,13-15,17,19H,9-12,16H2,1-4H3,(H,29,30,32,33)
InChIKeyPQUGIHDFUJGFKI-UHFFFAOYSA-N
XLogP10.32
TPSA155.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.22
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-1-methylbenzimidazol-4-amine
CID 66679618
US11351170, Example 12
CID 137500765
US11351170, Example 10
CID 137513072
US11351170, Example 11
CID 137513341
US11351170, Example 8
CID 137513620
US11351170, Example 9
CID 137513673
US11351170, Example 14
CID 137513710
US11649237, Example 148
CID 137525273
N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-(6-methylbenzimidazol-1-yl)pyrimidin-4-amine
CID 134151279
US11834453, Example 454
CID 167318632
US11834453, Example 481
CID 167318706
US11834453, Example 204
CID 167318743

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 145006885) is N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CC2CC1CN2Cc1ccc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)nc1.Cc1nc2ccc(-c3nc(Nc4ccc(OCC5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is PQUGIHDFUJGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8.C27H32FN7O/c1-5-35-15-22-11-21(35)16-36(22)14-19-6-9-26(30-12-19)33-28-31-13-23(29)27(34-28)20-7-8-24-25(10-20)37(17(2)3)18(4)32-24;1-17(2)35-18(3)31-23-7-5-20(13-24(23)35)26-22(28)15-30-27(33-26)32-25-8-6-21(14-29-25)36-16-19-9-11-34(4)12-10-19/h6-10,12-13,17,21-22H,5,11,14-16H2,1-4H3,(H,30,31,33,34);5-8,13-15,17,19H,9-12,16H2,1-4H3,(H,29,30,32,33).
What are the key properties of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 990.22 g/mol, XLogP of 10.32, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-N-[5-[(1-methylpiperidin-4-yl)methoxy]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 145006885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).