(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H44N6O3 — CID 126574440

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C35H44N6O3/c1-21-27(24-8-9-25-19-41(15-11-23(25)18-24)32-26-10-14-36-31(26)37-20-38-32)29(40-16-12-35(6,7)13-17-40)28(22(2)39-21)30(33(42)43)44-34(3,4)5/h8-10,14,18,20,30H,11-13,15-17,19H2,1-7H3,(H,42,43)(H,36,37,38)/t30-/m0/s1
InChIKeyVRUCWFAKCDAVDA-PMERELPUSA-N
MW596.78 g/mol
LogP6.77
Rot. Bonds6

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574440) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126574440
Molecular FormulaC35H44N6O3
Molecular Weight596.78 g/mol
Exact Mass596.35
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C35H44N6O3/c1-21-27(24-8-9-25-19-41(15-11-23(25)18-24)32-26-10-14-36-31(26)37-20-38-32)29(40-16-12-35(6,7)13-17-40)28(22(2)39-21)30(33(42)43)44-34(3,4)5/h8-10,14,18,20,30H,11-13,15-17,19H2,1-7H3,(H,42,43)(H,36,37,38)/t30-/m0/s1
InChIKeyVRUCWFAKCDAVDA-PMERELPUSA-N
XLogP6.77
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-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-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574440) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VRUCWFAKCDAVDA-PMERELPUSA-N. The full InChI is InChI=1S/C35H44N6O3/c1-21-27(24-8-9-25-19-41(15-11-23(25)18-24)32-26-10-14-36-31(26)37-20-38-32)29(40-16-12-35(6,7)13-17-40)28(22(2)39-21)30(33(42)43)44-34(3,4)5/h8-10,14,18,20,30H,11-13,15-17,19H2,1-7H3,(H,42,43)(H,36,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 596.78 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).