5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

About 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 86728571) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name	5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID	86728571
Molecular Formula	C26H29ClN6O2
Molecular Weight	493.01 g/mol
Exact Mass	492.20
IUPAC Name	5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	N#Cc1cc(Nc2ccnc(Cl)c2)c(C2CC2)nc1N1CCN(C(=O)C[C@H]2CCO2)[C@H](C2CC2)C1
InChI	InChI=1S/C26H29ClN6O2/c27-23-12-19(5-7-29-23)30-21-11-18(14-28)26(31-25(21)17-3-4-17)32-8-9-33(22(15-32)16-1-2-16)24(34)13-20-6-10-35-20/h5,7,11-12,16-17,20,22H,1-4,6,8-10,13,15H2,(H,29,30)/t20-,22+/m1/s1
InChIKey	VLDQBABYPTUSGZ-IRLDBZIGSA-N
XLogP	4.23
TPSA	94.38 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 86728571) is 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(Nc2ccnc(Cl)c2)c(C2CC2)nc1N1CCN(C(=O)C[C@H]2CCO2)[C@H](C2CC2)C1.

What is the InChIKey of 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is VLDQBABYPTUSGZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c27-23-12-19(5-7-29-23)30-21-11-18(14-28)26(31-25(21)17-3-4-17)32-8-9-33(22(15-32)16-1-2-16)24(34)13-20-6-10-35-20/h5,7,11-12,16-17,20,22H,1-4,6,8-10,13,15H2,(H,29,30)/t20-,22+/m1/s1.

What are the key properties of 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 493.01 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-pyridinyl)amino]-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-[2-[(2R)-oxetan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86728571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).