N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine

C32H38F2N8O — CID 118221117

IUPACN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C6CCC5CC(N5CCOCC5)C6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O/c1-19(2)42-20(3)38-31-27(33)10-22(11-29(31)42)26-14-30(35-17-28(26)34)39-32-36-15-21(16-37-32)18-41-23-4-5-24(41)13-25(12-23)40-6-8-43-9-7-40/h10-11,14-17,19,23-25H,4-9,12-13,18H2,1-3H3,(H,35,36,37,39)
InChIKeyHKMDVUUEPNOEBL-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.63
Rot. Bonds7

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine (PubChem CID 118221117) has the molecular formula C32H38F2N8O and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine
PubChem CID118221117
Molecular FormulaC32H38F2N8O
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C6CCC5CC(N5CCOCC5)C6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O/c1-19(2)42-20(3)38-31-27(33)10-22(11-29(31)42)26-14-30(35-17-28(26)34)39-32-36-15-21(16-37-32)18-41-23-4-5-24(41)13-25(12-23)40-6-8-43-9-7-40/h10-11,14-17,19,23-25H,4-9,12-13,18H2,1-3H3,(H,35,36,37,39)
InChIKeyHKMDVUUEPNOEBL-UHFFFAOYSA-N
XLogP5.63
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Abemaciclib
CID 46220502
Abemaciclib Mesylate
CID 71576678
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
US9266891, III-19
CID 90161075
US11420970, Example 198
CID 156073186
4-[2-(4-fluorophenyl)-7-[[methyl(oxolan-2-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431988
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122657605
US10696678, Example 27
CID 122657629
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine (CID 118221117) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C6CCC5CC(N5CCOCC5)C6)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine?
The InChIKey is HKMDVUUEPNOEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O/c1-19(2)42-20(3)38-31-27(33)10-22(11-29(31)42)26-14-30(35-17-28(26)34)39-32-36-15-21(16-37-32)18-41-23-4-5-24(41)13-25(12-23)40-6-8-43-9-7-40/h10-11,14-17,19,23-25H,4-9,12-13,18H2,1-3H3,(H,35,36,37,39).
What are the key properties of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine?
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine has a molecular weight of 588.71 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 118221117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).