(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid

C25H25F2N7O3 — CID 118859758

IUPAC(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCOC[C@@H]5C(=O)O)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H25F2N7O3/c1-13(2)34-14(3)30-23-17(26)8-15(9-19(23)34)22-18(27)11-29-25(32-22)31-21-5-4-16(10-28-21)33-6-7-37-12-20(33)24(35)36/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,35,36)(H,28,29,31,32)/t20-/m1/s1
InChIKeyOCIBIPRFXXIVNX-HXUWFJFHSA-N
MW509.52 g/mol
LogP4.09
Rot. Bonds6

About (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid

(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid (PubChem CID 118859758) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid
PubChem CID118859758
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCOC[C@@H]5C(=O)O)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H25F2N7O3/c1-13(2)34-14(3)30-23-17(26)8-15(9-19(23)34)22-18(27)11-29-25(32-22)31-21-5-4-16(10-28-21)33-6-7-37-12-20(33)24(35)36/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,35,36)(H,28,29,31,32)/t20-/m1/s1
InChIKeyOCIBIPRFXXIVNX-HXUWFJFHSA-N
XLogP4.09
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid (CID 118859758) is (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCOC[C@@H]5C(=O)O)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid?
The InChIKey is OCIBIPRFXXIVNX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-13(2)34-14(3)30-23-17(26)8-15(9-19(23)34)22-18(27)11-29-25(32-22)31-21-5-4-16(10-28-21)33-6-7-37-12-20(33)24(35)36/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,35,36)(H,28,29,31,32)/t20-/m1/s1.
What are the key properties of (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid?
(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 118859758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).