4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one

About 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one

4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one (PubChem CID 176647550) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name	4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one
PubChem CID	176647550
Molecular Formula	C25H29N7O2
Molecular Weight	459.55 g/mol
Exact Mass	459.24
IUPAC Name	4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one
SMILES	[H]/N=C/c1c(-c2ccc(C3CC(=O)NC3C)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChI	InChI=1S/C25H29N7O2/c1-15-14-34-10-9-32(15)23-11-20(21(13-26)25(30-23)29-22-7-8-27-31-22)18-5-3-17(4-6-18)19-12-24(33)28-16(19)2/h3-8,11,13,15-16,19,26H,9-10,12,14H2,1-2H3,(H,28,33)(H2,27,29,30,31)/b26-13+/t15-,16?,19?/m1/s1
InChIKey	LWHJXNGXYUAGPW-UVVYEGRTSA-N
XLogP	3.43
TPSA	119.02 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one?

The IUPAC name of 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one (CID 176647550) is 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one.

What is the SMILES notation for 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one?

The canonical SMILES for 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one is [H]/N=C/c1c(-c2ccc(C3CC(=O)NC3C)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one?

The InChIKey is LWHJXNGXYUAGPW-UVVYEGRTSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-15-14-34-10-9-32(15)23-11-20(21(13-26)25(30-23)29-22-7-8-27-31-22)18-5-3-17(4-6-18)19-12-24(33)28-16(19)2/h3-8,11,13,15-16,19,26H,9-10,12,14H2,1-2H3,(H,28,33)(H2,27,29,30,31)/b26-13+/t15-,16?,19?/m1/s1.

What are the key properties of 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one?

4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 176647550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).