(1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

About (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 166628522) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name	(1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID	166628522
Molecular Formula	C27H28N6O2S
Molecular Weight	500.63 g/mol
Exact Mass	500.20
IUPAC Name	(1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccsc2)[C@H]2C=C[C@@H]1C2
InChI	InChI=1S/C27H28N6O2S/c28-24(34)22-16-6-7-17(12-16)23(22)31-25-21(19-8-11-36-15-19)14-29-27(32-25)30-20-5-3-4-18(13-20)26(35)33-9-1-2-10-33/h3-8,11,13-17,22-23H,1-2,9-10,12H2,(H2,28,34)(H2,29,30,31,32)/t16-,17+,22+,23-/m1/s1
InChIKey	ZOGZUMFMIBABFJ-YHFSLCLQSA-N
XLogP	4.27
TPSA	113.24 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.27
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 (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 166628522) is (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccsc2)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is ZOGZUMFMIBABFJ-YHFSLCLQSA-N. The full InChI is InChI=1S/C27H28N6O2S/c28-24(34)22-16-6-7-17(12-16)23(22)31-25-21(19-8-11-36-15-19)14-29-27(32-25)30-20-5-3-4-18(13-20)26(35)33-9-1-2-10-33/h3-8,11,13-17,22-23H,1-2,9-10,12H2,(H2,28,34)(H2,29,30,31,32)/t16-,17+,22+,23-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 166628522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).