2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C29H39N5O2 — CID 146417205

About 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146417205) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417205
• Molecular Formula: C29H39N5O2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.31
• IUPAC Name: 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cnc(C2CC2)nc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H39N5O2/c35-29(36)26(24-17-31-28(22-10-11-22)33-25(24)20-8-9-20)34-16-14-19(18-34)5-2-1-3-7-23-13-12-21-6-4-15-30-27(21)32-23/h12-13,17,19-20,22,26H,1-11,14-16,18H2,(H,30,32)(H,35,36)/t19-,26?/m1/s1
• InChIKey: STQGYAIFJWQIKW-ICCFGIFFSA-N
• XLogP: 5.24
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146417205) is 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cnc(C2CC2)nc1C1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is STQGYAIFJWQIKW-ICCFGIFFSA-N. The full InChI is InChI=1S/C29H39N5O2/c35-29(36)26(24-17-31-28(22-10-11-22)33-25(24)20-8-9-20)34-16-14-19(18-34)5-2-1-3-7-23-13-12-21-6-4-15-30-27(21)32-23/h12-13,17,19-20,22,26H,1-11,14-16,18H2,(H,30,32)(H,35,36)/t19-,26?/m1/s1.

What are the key properties of 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 489.66 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dicyclopropylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).