6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

C31H37FN4O — CID 171762201

About 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 171762201) has the molecular formula C31H37FN4O and a molecular weight of 500.66 g/mol. Its IUPAC name is 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 171762201
• Molecular Formula: C31H37FN4O
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.30
• IUPAC Name: 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc(C(C)(C)C)cc4)c(=O)nc3[nH]2)c(F)c2c1CCCC2
• InChI: InChI=1S/C31H37FN4O/c1-19(33)8-7-9-20-16-26(28(32)25-11-6-5-10-24(20)25)27-17-21-18-36(30(37)35-29(21)34-27)23-14-12-22(13-15-23)31(2,3)4/h12-19H,5-11,33H2,1-4H3,(H,34,35,37)/t19-/m0/s1
• InChIKey: KLGXFRKINWSCHM-IBGZPJMESA-N
• XLogP: 6.37
• TPSA: 76.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 171762201) is 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc(C(C)(C)C)cc4)c(=O)nc3[nH]2)c(F)c2c1CCCC2.

What is the InChIKey of 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is KLGXFRKINWSCHM-IBGZPJMESA-N. The full InChI is InChI=1S/C31H37FN4O/c1-19(33)8-7-9-20-16-26(28(32)25-11-6-5-10-24(20)25)27-17-21-18-36(30(37)35-29(21)34-27)23-14-12-22(13-15-23)31(2,3)4/h12-19H,5-11,33H2,1-4H3,(H,34,35,37)/t19-/m0/s1.

What are the key properties of 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 500.66 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4S)-4-aminopentyl]-1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 171762201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).