2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C29H35N3O3 — CID 10367602

IUPAC2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C29H35N3O3/c1-19(2)21-6-8-22(9-7-21)28-30-18-20(3)29(31-28)32(4)14-5-15-35-25-12-13-26-23(16-25)10-11-24(26)17-27(33)34/h6-9,12-13,16,18-19,24H,5,10-11,14-15,17H2,1-4H3,(H,33,34)/t24-/m0/s1
InChIKeyVAXBUDASTPYURF-DEOSSOPVSA-N
MW473.62 g/mol
LogP5.99
Rot. Bonds10

About 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10367602) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10367602
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C29H35N3O3/c1-19(2)21-6-8-22(9-7-21)28-30-18-20(3)29(31-28)32(4)14-5-15-35-25-12-13-26-23(16-25)10-11-24(26)17-27(33)34/h6-9,12-13,16,18-19,24H,5,10-11,14-15,17H2,1-4H3,(H,33,34)/t24-/m0/s1
InChIKeyVAXBUDASTPYURF-DEOSSOPVSA-N
XLogP5.99
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10367602) is 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is VAXBUDASTPYURF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-19(2)21-6-8-22(9-7-21)28-30-18-20(3)29(31-28)32(4)14-5-15-35-25-12-13-26-23(16-25)10-11-24(26)17-27(33)34/h6-9,12-13,16,18-19,24H,5,10-11,14-15,17H2,1-4H3,(H,33,34)/t24-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 473.62 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[methyl-[5-methyl-2-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10367602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).