3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

About 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 24963114) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name	3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID	24963114
Molecular Formula	C27H34N6O2
Molecular Weight	474.61 g/mol
Exact Mass	474.27
IUPAC Name	3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2c1CCC2
InChI	InChI=1S/C27H34N6O2/c28-25(34)23-17-6-7-18(16-17)24(23)31-26-21-4-3-5-22(21)30-27(32-26)29-19-8-10-20(11-9-19)35-15-14-33-12-1-2-13-33/h6-11,17-18,23-24H,1-5,12-16H2,(H2,28,34)(H2,29,30,31,32)
InChIKey	CCQBLPXRJIGHNA-UHFFFAOYSA-N
XLogP	3.27
TPSA	105.40 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 24963114) is 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2c1CCC2.

What is the InChIKey of 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CCQBLPXRJIGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c28-25(34)23-17-6-7-18(16-17)24(23)31-26-21-4-3-5-22(21)30-27(32-26)29-19-8-10-20(11-9-19)35-15-14-33-12-1-2-13-33/h6-11,17-18,23-24H,1-5,12-16H2,(H2,28,34)(H2,29,30,31,32).

What are the key properties of 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 24963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).