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

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

6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one (PubChem CID 176647688) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name	6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one
PubChem CID	176647688
Molecular Formula	C26H31N7O3
Molecular Weight	489.58 g/mol
Exact Mass	489.25
IUPAC Name	6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one
SMILES	[H]/N=C/c1c(-c2ccc(N3C(=O)CCCC3CO)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChI	InChI=1S/C26H31N7O3/c1-17-16-36-12-11-32(17)24-13-21(22(14-27)26(30-24)29-23-9-10-28-31-23)18-5-7-19(8-6-18)33-20(15-34)3-2-4-25(33)35/h5-10,13-14,17,20,27,34H,2-4,11-12,15-16H2,1H3,(H2,28,29,30,31)/b27-14+/t17-,20?/m1/s1
InChIKey	NWKCXZSRURBOQK-JLTATYNTSA-N
XLogP	3.32
TPSA	130.46 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one (CID 176647688) is 6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one.

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

The canonical SMILES for 6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one is [H]/N=C/c1c(-c2ccc(N3C(=O)CCCC3CO)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

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

The InChIKey is NWKCXZSRURBOQK-JLTATYNTSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-17-16-36-12-11-32(17)24-13-21(22(14-27)26(30-24)29-23-9-10-28-31-23)18-5-7-19(8-6-18)33-20(15-34)3-2-4-25(33)35/h5-10,13-14,17,20,27,34H,2-4,11-12,15-16H2,1H3,(H2,28,29,30,31)/b27-14+/t17-,20?/m1/s1.

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

6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one has a molecular weight of 489.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(hydroxymethyl)-1-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]piperidin-2-one is sourced from PubChem (CID 176647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).