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

C38H47FN6O5 — CID 86579402

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(N4CCN(C5CCOCC5)CC4)n3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H47FN6O5/c1-22-25-8-7-17-49-33(25)28(39)20-26(22)32-27-21-30(43(6)35(27)41-23(2)31(32)34(36(46)47)50-38(3,4)5)29-9-12-40-37(42-29)45-15-13-44(14-16-45)24-10-18-48-19-11-24/h9,12,20-21,24,34H,7-8,10-11,13-19H2,1-6H3,(H,46,47)/t34-/m0/s1
InChIKeyYCCAPBQDHZTQLJ-UMSFTDKQSA-N
MW686.83 g/mol
LogP6.02
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579402) has the molecular formula C38H47FN6O5 and a molecular weight of 686.83 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579402
Molecular FormulaC38H47FN6O5
Molecular Weight686.83 g/mol
Exact Mass686.36
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(N4CCN(C5CCOCC5)CC4)n3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H47FN6O5/c1-22-25-8-7-17-49-33(25)28(39)20-26(22)32-27-21-30(43(6)35(27)41-23(2)31(32)34(36(46)47)50-38(3,4)5)29-9-12-40-37(42-29)45-15-13-44(14-16-45)24-10-18-48-19-11-24/h9,12,20-21,24,34H,7-8,10-11,13-19H2,1-6H3,(H,46,47)/t34-/m0/s1
InChIKeyYCCAPBQDHZTQLJ-UMSFTDKQSA-N
XLogP6.02
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579402) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(N4CCN(C5CCOCC5)CC4)n3)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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YCCAPBQDHZTQLJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H47FN6O5/c1-22-25-8-7-17-49-33(25)28(39)20-26(22)32-27-21-30(43(6)35(27)41-23(2)31(32)34(36(46)47)50-38(3,4)5)29-9-12-40-37(42-29)45-15-13-44(14-16-45)24-10-18-48-19-11-24/h9,12,20-21,24,34H,7-8,10-11,13-19H2,1-6H3,(H,46,47)/t34-/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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 686.83 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[2-[4-(oxan-4-yl)piperazin-1-yl]pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).