N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C₃₀H₃₈FN₇ — CID 11341297

About N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11341297) has the molecular formula C₃₀H₃₈FN₇ and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 11341297
• Molecular Formula: C₃₀H₃₈FN₇
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.32
• IUPAC Name: N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC1(C)CN(CCCCN2CCCC2)c2cc(Nc3ncnc4c3CCN(c3ncccc3F)C4)ccc21
• InChI: InChI=1S/C30H38FN7/c1-30(2)20-38(16-6-5-15-36-13-3-4-14-36)27-18-22(9-10-24(27)30)35-28-23-11-17-37(19-26(23)33-21-34-28)29-25(31)8-7-12-32-29/h7-10,12,18,21H,3-6,11,13-17,19-20H2,1-2H3,(H,33,34,35)
• InChIKey: ANFFUGNXSZAUIU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11341297) is N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CC1(C)CN(CCCCN2CCCC2)c2cc(Nc3ncnc4c3CCN(c3ncccc3F)C4)ccc21.

What is the InChIKey of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is ANFFUGNXSZAUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7/c1-30(2)20-38(16-6-5-15-36-13-3-4-14-36)27-18-22(9-10-24(27)30)35-28-23-11-17-37(19-26(23)33-21-34-28)29-25(31)8-7-12-32-29/h7-10,12,18,21H,3-6,11,13-17,19-20H2,1-2H3,(H,33,34,35).

What are the key properties of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 515.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11341297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11341297 — identifiers, structure, computed properties (public domain)

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