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

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

(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 155133504) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is (1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name	(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID	155133504
Molecular Formula	C28H29N7O2
Molecular Weight	495.59 g/mol
Exact Mass	495.24
IUPAC Name	(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1nc(Nc2cccc(C(=O)N3CCCC3)c2)ncc1-c1cccnc1
InChI	InChI=1S/C28H29N7O2/c29-25(36)23-17-8-9-18(13-17)24(23)33-26-22(20-6-4-10-30-15-20)16-31-28(34-26)32-21-7-3-5-19(14-21)27(37)35-11-1-2-12-35/h3-10,14-18,23-24H,1-2,11-13H2,(H2,29,36)(H2,31,32,33,34)/t17-,18+,23?,24-/m1/s1
InChIKey	ONRYANARCHPXRQ-DONMXXJWSA-N
XLogP	3.61
TPSA	126.13 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.61
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,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 155133504) is (1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

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

The canonical SMILES for (1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1nc(Nc2cccc(C(=O)N3CCCC3)c2)ncc1-c1cccnc1.

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

The InChIKey is ONRYANARCHPXRQ-DONMXXJWSA-N. The full InChI is InChI=1S/C28H29N7O2/c29-25(36)23-17-8-9-18(13-17)24(23)33-26-22(20-6-4-10-30-15-20)16-31-28(34-26)32-21-7-3-5-19(14-21)27(37)35-11-1-2-12-35/h3-10,14-18,23-24H,1-2,11-13H2,(H2,29,36)(H2,31,32,33,34)/t17-,18+,23?,24-/m1/s1.

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

(1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R)-3-[[5-pyridin-3-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 155133504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).