(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H39FN6O5 — CID 86577058

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCN(c4ncccn4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H39FN6O5/c1-19-21-9-7-16-45-28(21)24(35)17-22(19)27-23-18-25(31(42)40-12-14-41(15-13-40)33-36-10-8-11-37-33)39(6)30(23)38-20(2)26(27)29(32(43)44)46-34(3,4)5/h8,10-11,17-18,29H,7,9,12-16H2,1-6H3,(H,43,44)/t29-/m0/s1
InChIKeyYBHVNTQPAYCWJJ-LJAQVGFWSA-N
MW630.72 g/mol
LogP5.01
Rot. Bonds6

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577058) has the molecular formula C34H39FN6O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577058
Molecular FormulaC34H39FN6O5
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCN(c4ncccn4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H39FN6O5/c1-19-21-9-7-16-45-28(21)24(35)17-22(19)27-23-18-25(31(42)40-12-14-41(15-13-40)33-36-10-8-11-37-33)39(6)30(23)38-20(2)26(27)29(32(43)44)46-34(3,4)5/h8,10-11,17-18,29H,7,9,12-16H2,1-6H3,(H,43,44)/t29-/m0/s1
InChIKeyYBHVNTQPAYCWJJ-LJAQVGFWSA-N
XLogP5.01
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577058) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3CCN(c4ncccn4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YBHVNTQPAYCWJJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H39FN6O5/c1-19-21-9-7-16-45-28(21)24(35)17-22(19)27-23-18-25(31(42)40-12-14-41(15-13-40)33-36-10-8-11-37-33)39(6)30(23)38-20(2)26(27)29(32(43)44)46-34(3,4)5/h8,10-11,17-18,29H,7,9,12-16H2,1-6H3,(H,43,44)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 630.72 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).