3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide

About 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide

3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide (PubChem CID 176647447) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name	3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide
PubChem CID	176647447
Molecular Formula	C25H30N8O2
Molecular Weight	474.57 g/mol
Exact Mass	474.25
IUPAC Name	3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide
SMILES	[H]/N=C/c1c(-c2ccc(NC(=O)C3CC(N)C3)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
InChI	InChI=1S/C25H30N8O2/c1-15-14-35-9-8-33(15)23-12-20(21(13-26)24(31-23)30-22-6-7-28-32-22)16-2-4-19(5-3-16)29-25(34)17-10-18(27)11-17/h2-7,12-13,15,17-18,26H,8-11,14,27H2,1H3,(H,29,34)(H2,28,30,31,32)/b26-13+/t15-,17?,18?/m1/s1
InChIKey	RJGCNXAJFLHRIS-MFLGBVGVSA-N
XLogP	3.11
TPSA	145.04 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
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 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide (CID 176647447) is 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide.

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

The canonical SMILES for 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide is [H]/N=C/c1c(-c2ccc(NC(=O)C3CC(N)C3)cc2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

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

The InChIKey is RJGCNXAJFLHRIS-MFLGBVGVSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-15-14-35-9-8-33(15)23-12-20(21(13-26)24(31-23)30-22-6-7-28-32-22)16-2-4-19(5-3-16)29-25(34)17-10-18(27)11-17/h2-7,12-13,15,17-18,26H,8-11,14,27H2,1H3,(H,29,34)(H2,28,30,31,32)/b26-13+/t15-,17?,18?/m1/s1.

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

3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 176647447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).