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MJCXMDHFAYSKJA-UHFFFAOYSA-N

C24H29ClF2N6O2 — CID 135386055

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[5-chloro-2-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc21
InChIInChI=1S/C24H29ClF2N6O2/c1-23(2,35)8-9-33-19-10-16(6-7-18(19)31(3)22(33)34)29-20-17(25)11-28-21(30-20)32-12-14-4-5-15(13-32)24(14,26)27/h6-7,10-11,14-15,35H,4-5,8-9,12-13H2,1-3H3,(H,28,29,30)
InChIKeyMJCXMDHFAYSKJA-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.17
Rot. Bonds6

About MJCXMDHFAYSKJA-UHFFFAOYSA-N

MJCXMDHFAYSKJA-UHFFFAOYSA-N (PubChem CID 135386055) has the molecular formula C24H29ClF2N6O2 and a molecular weight of 506.99 g/mol. Its IUPAC name is 5-[[5-chloro-2-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound NameMJCXMDHFAYSKJA-UHFFFAOYSA-N
PubChem CID135386055
Molecular FormulaC24H29ClF2N6O2
Molecular Weight506.99 g/mol
Exact Mass506.20
IUPAC Name5-[[5-chloro-2-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc21
InChIInChI=1S/C24H29ClF2N6O2/c1-23(2,35)8-9-33-19-10-16(6-7-18(19)31(3)22(33)34)29-20-17(25)11-28-21(30-20)32-12-14-4-5-15(13-32)24(14,26)27/h6-7,10-11,14-15,35H,4-5,8-9,12-13H2,1-3H3,(H,28,29,30)
InChIKeyMJCXMDHFAYSKJA-UHFFFAOYSA-N
XLogP4.17
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of MJCXMDHFAYSKJA-UHFFFAOYSA-N?
The IUPAC name of MJCXMDHFAYSKJA-UHFFFAOYSA-N (CID 135386055) is 5-[[5-chloro-2-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for MJCXMDHFAYSKJA-UHFFFAOYSA-N?
The canonical SMILES for MJCXMDHFAYSKJA-UHFFFAOYSA-N is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC5CCC(C4)C5(F)F)ncc3Cl)ccc21.
What is the InChIKey of MJCXMDHFAYSKJA-UHFFFAOYSA-N?
The InChIKey is MJCXMDHFAYSKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N6O2/c1-23(2,35)8-9-33-19-10-16(6-7-18(19)31(3)22(33)34)29-20-17(25)11-28-21(30-20)32-12-14-4-5-15(13-32)24(14,26)27/h6-7,10-11,14-15,35H,4-5,8-9,12-13H2,1-3H3,(H,28,29,30).
What are the key properties of MJCXMDHFAYSKJA-UHFFFAOYSA-N?
MJCXMDHFAYSKJA-UHFFFAOYSA-N has a molecular weight of 506.99 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for MJCXMDHFAYSKJA-UHFFFAOYSA-N is sourced from PubChem (CID 135386055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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