(3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol

C22H28F2N6O — CID 155277191

IUPAC(3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol
SMILESCc1nc2c(F)cc(-c3nc(N[C@H]4CCN(C)C[C@@]4(C)O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C22H28F2N6O/c1-12(2)30-13(3)26-20-15(23)8-14(9-17(20)30)19-16(24)10-25-21(28-19)27-18-6-7-29(5)11-22(18,4)31/h8-10,12,18,31H,6-7,11H2,1-5H3,(H,25,27,28)/t18-,22+/m0/s1
InChIKeyMKDYVNNBLLQXBE-PGRDOPGGSA-N
MW430.50 g/mol
LogP3.53
Rot. Bonds4

About (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol

(3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol (PubChem CID 155277191) has the molecular formula C22H28F2N6O and a molecular weight of 430.50 g/mol. Its IUPAC name is (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol
PubChem CID155277191
Molecular FormulaC22H28F2N6O
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Name(3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol
SMILESCc1nc2c(F)cc(-c3nc(N[C@H]4CCN(C)C[C@@]4(C)O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C22H28F2N6O/c1-12(2)30-13(3)26-20-15(23)8-14(9-17(20)30)19-16(24)10-25-21(28-19)27-18-6-7-29(5)11-22(18,4)31/h8-10,12,18,31H,6-7,11H2,1-5H3,(H,25,27,28)/t18-,22+/m0/s1
InChIKeyMKDYVNNBLLQXBE-PGRDOPGGSA-N
XLogP3.53
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
CID 118859726
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]azetidin-3-ol
CID 118700833
4-fluoro-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole
CID 142373688
(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone
CID 118700790
(R)-(1-cyclopropylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603900
(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol
CID 146603899
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-(1-propan-2-ylpiperidin-4-yl)ethyl]-2-pyridinyl]pyrimidin-2-amine
CID 146604487
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-propan-2-ylpiperidin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 166840951
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol
CID 118700824
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
4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594437

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol?
The IUPAC name of (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol (CID 155277191) is (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol?
The canonical SMILES for (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol is Cc1nc2c(F)cc(-c3nc(N[C@H]4CCN(C)C[C@@]4(C)O)ncc3F)cc2n1C(C)C.
What is the InChIKey of (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol?
The InChIKey is MKDYVNNBLLQXBE-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H28F2N6O/c1-12(2)30-13(3)26-20-15(23)8-14(9-17(20)30)19-16(24)10-25-21(28-19)27-18-6-7-29(5)11-22(18,4)31/h8-10,12,18,31H,6-7,11H2,1-5H3,(H,25,27,28)/t18-,22+/m0/s1.
What are the key properties of (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol?
(3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol has a molecular weight of 430.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1,3-dimethylpiperidin-3-ol is sourced from PubChem (CID 155277191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).