1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

About 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (PubChem CID 165393462) has the molecular formula C23H25ClN10 and a molecular weight of 476.98 g/mol. Its IUPAC name is 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.

Molecular Properties

Compound Name	1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
PubChem CID	165393462
Molecular Formula	C23H25ClN10
Molecular Weight	476.98 g/mol
Exact Mass	476.20
IUPAC Name	1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
SMILES	C/N=C/c1c(N)ccc(-c2[nH]nc3nc(N4CCC5(CC4)Cn4nccc4C5N)cnc23)c1Cl
InChI	InChI=1S/C23H25ClN10/c1-27-10-14-15(25)3-2-13(18(14)24)19-20-22(32-31-19)30-17(11-28-20)33-8-5-23(6-9-33)12-34-16(21(23)26)4-7-29-34/h2-4,7,10-11,21H,5-6,8-9,12,25-26H2,1H3,(H,30,31,32)/b27-10+
InChIKey	WUAMMNRGUZODRO-YPXUMCKCSA-N
XLogP	2.80
TPSA	139.92 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

The IUPAC name of 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (CID 165393462) is 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.

What is the SMILES notation for 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

The canonical SMILES for 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is C/N=C/c1c(N)ccc(-c2[nH]nc3nc(N4CCC5(CC4)Cn4nccc4C5N)cnc23)c1Cl.

What is the InChIKey of 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

The InChIKey is WUAMMNRGUZODRO-YPXUMCKCSA-N. The full InChI is InChI=1S/C23H25ClN10/c1-27-10-14-15(25)3-2-13(18(14)24)19-20-22(32-31-19)30-17(11-28-20)33-8-5-23(6-9-33)12-34-16(21(23)26)4-7-29-34/h2-4,7,10-11,21H,5-6,8-9,12,25-26H2,1H3,(H,30,31,32)/b27-10+.

What are the key properties of 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?

1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine has a molecular weight of 476.98 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[4-amino-2-chloro-3-(methyliminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is sourced from PubChem (CID 165393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).