(2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H39FN6O4 — CID 72950161

IUPAC(2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4cnc(N(C)C)nc4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H39FN6O4/c1-19-23-10-9-13-46-31(23)26(37)15-24(19)30-25-16-28(21-11-12-38-27(14-21)22-17-39-35(40-18-22)42(6)7)43(8)33(25)41-20(2)29(30)32(34(44)45)47-36(3,4)5/h11-12,14-18,32H,9-10,13H2,1-8H3,(H,44,45)/t32-/m0/s1
InChIKeyRDTCDWFPTXZXLM-YTTGMZPUSA-N
MW638.74 g/mol
LogP6.85
Rot. Bonds7

About (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72950161) has the molecular formula C36H39FN6O4 and a molecular weight of 638.74 g/mol. Its IUPAC name is (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72950161
Molecular FormulaC36H39FN6O4
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC Name(2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4cnc(N(C)C)nc4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H39FN6O4/c1-19-23-10-9-13-46-31(23)26(37)15-24(19)30-25-16-28(21-11-12-38-27(14-21)22-17-39-35(40-18-22)42(6)7)43(8)33(25)41-20(2)29(30)32(34(44)45)47-36(3,4)5/h11-12,14-18,32H,9-10,13H2,1-8H3,(H,44,45)/t32-/m0/s1
InChIKeyRDTCDWFPTXZXLM-YTTGMZPUSA-N
XLogP6.85
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72950161) is (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4cnc(N(C)C)nc4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RDTCDWFPTXZXLM-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H39FN6O4/c1-19-23-10-9-13-46-31(23)26(37)15-24(19)30-25-16-28(21-11-12-38-27(14-21)22-17-39-35(40-18-22)42(6)7)43(8)33(25)41-20(2)29(30)32(34(44)45)47-36(3,4)5/h11-12,14-18,32H,9-10,13H2,1-8H3,(H,44,45)/t32-/m0/s1.
What are the key properties of (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 638.74 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-[2-(dimethylamino)pyrimidin-5-yl]-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72950161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).