(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H33FN4O4 — CID 86575389

IUPAC(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(NCc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H33FN4O4/c1-17-20-12-9-13-38-27(20)22(31)14-21(17)26-25(28(29(36)37)39-30(3,4)5)18(2)33-24-15-23(34-35(24)26)32-16-19-10-7-6-8-11-19/h6-8,10-11,14-15,28H,9,12-13,16H2,1-5H3,(H,32,34)(H,36,37)/t28-/m0/s1
InChIKeyDQWUSMDNNXYJBG-NDEPHWFRSA-N
MW532.62 g/mol
LogP6.03
Rot. Bonds7

About (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575389) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575389
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(NCc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H33FN4O4/c1-17-20-12-9-13-38-27(20)22(31)14-21(17)26-25(28(29(36)37)39-30(3,4)5)18(2)33-24-15-23(34-35(24)26)32-16-19-10-7-6-8-11-19/h6-8,10-11,14-15,28H,9,12-13,16H2,1-5H3,(H,32,34)(H,36,37)/t28-/m0/s1
InChIKeyDQWUSMDNNXYJBG-NDEPHWFRSA-N
XLogP6.03
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-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-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575389) is (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(NCc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DQWUSMDNNXYJBG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-17-20-12-9-13-38-27(20)22(31)14-21(17)26-25(28(29(36)37)39-30(3,4)5)18(2)33-24-15-23(34-35(24)26)32-16-19-10-7-6-8-11-19/h6-8,10-11,14-15,28H,9,12-13,16H2,1-5H3,(H,32,34)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 532.62 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(benzylamino)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).