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

C24H23F4N7 — CID 118859692

IUPACN-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(F)(F)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H23F4N7/c1-13(2)35-14(3)31-22-17(25)8-15(9-19(22)35)21-18(26)11-30-23(33-21)32-20-5-4-16(10-29-20)34-7-6-24(27,28)12-34/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,29,30,32,33)
InChIKeyONRDKLGPYGTMDU-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.64
Rot. Bonds5

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

N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859692) has the molecular formula C24H23F4N7 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118859692
Molecular FormulaC24H23F4N7
Molecular Weight485.49 g/mol
Exact Mass485.20
IUPAC NameN-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(F)(F)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H23F4N7/c1-13(2)35-14(3)31-22-17(25)8-15(9-19(22)35)21-18(26)11-30-23(33-21)32-20-5-4-16(10-29-20)34-7-6-24(27,28)12-34/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,29,30,32,33)
InChIKeyONRDKLGPYGTMDU-UHFFFAOYSA-N
XLogP5.64
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859692) is N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(F)(F)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is ONRDKLGPYGTMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7/c1-13(2)35-14(3)31-22-17(25)8-15(9-19(22)35)21-18(26)11-30-23(33-21)32-20-5-4-16(10-29-20)34-7-6-24(27,28)12-34/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,29,30,32,33).
What are the key properties of N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 485.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118859692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).