7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H36FN5O2 — CID 67980812

About 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67980812) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67980812
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CCC(N2CC[C@@H](F)C2)CC1
• InChI: InChI=1S/C29H36FN5O2/c30-20-10-13-34(15-20)21-4-6-22(7-5-21)35-16-25(26-27(31)32-18-33-28(26)35)19-2-1-3-24(14-19)36-17-29-11-8-23(37-29)9-12-29/h1-3,14,16,18,20-23H,4-13,15,17H2,(H2,31,32,33)/t20-,21?,22?,23?,29?/m1/s1
• InChIKey: BBBCZQLZDKIIDV-QPUVPPAHSA-N
• XLogP: 5.30
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67980812) is 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2C1CCC(N2CC[C@@H](F)C2)CC1.

What is the InChIKey of 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BBBCZQLZDKIIDV-QPUVPPAHSA-N. The full InChI is InChI=1S/C29H36FN5O2/c30-20-10-13-34(15-20)21-4-6-22(7-5-21)35-16-25(26-27(31)32-18-33-28(26)35)19-2-1-3-24(14-19)36-17-29-11-8-23(37-29)9-12-29/h1-3,14,16,18,20-23H,4-13,15,17H2,(H2,31,32,33)/t20-,21?,22?,23?,29?/m1/s1.

What are the key properties of 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 505.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).