N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C33H41ClN6O — CID 163375707

IUPACN'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCN(CCC)[C@H]1CC[C@@H](Nc2c(/C(N)=N/c3ccccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)C1
InChIInChI=1S/C33H41ClN6O/c1-5-15-39(16-6-2)25-12-11-24(19-25)37-32-28(33(35)38-30-10-8-7-9-29(30)34)20-36-40-21-23(18-31(32)40)27-14-13-26(41-4)17-22(27)3/h7-10,13-14,17-18,20-21,24-25,37H,5-6,11-12,15-16,19H2,1-4H3,(H2,35,38)/t24-,25+/m1/s1
InChIKeyBLPSXPYLHCMHBI-RPBOFIJWSA-N
MW573.19 g/mol
LogP7.46
Rot. Bonds11

About N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375707) has the molecular formula C33H41ClN6O and a molecular weight of 573.19 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375707
Molecular FormulaC33H41ClN6O
Molecular Weight573.19 g/mol
Exact Mass572.30
IUPAC NameN'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCN(CCC)[C@H]1CC[C@@H](Nc2c(/C(N)=N/c3ccccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)C1
InChIInChI=1S/C33H41ClN6O/c1-5-15-39(16-6-2)25-12-11-24(19-25)37-32-28(33(35)38-30-10-8-7-9-29(30)34)20-36-40-21-23(18-31(32)40)27-14-13-26(41-4)17-22(27)3/h7-10,13-14,17-18,20-21,24-25,37H,5-6,11-12,15-16,19H2,1-4H3,(H2,35,38)/t24-,25+/m1/s1
InChIKeyBLPSXPYLHCMHBI-RPBOFIJWSA-N
XLogP7.46
TPSA80.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.19
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375707) is N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCCN(CCC)[C@H]1CC[C@@H](Nc2c(/C(N)=N/c3ccccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)C1.
What is the InChIKey of N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is BLPSXPYLHCMHBI-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H41ClN6O/c1-5-15-39(16-6-2)25-12-11-24(19-25)37-32-28(33(35)38-30-10-8-7-9-29(30)34)20-36-40-21-23(18-31(32)40)27-14-13-26(41-4)17-22(27)3/h7-10,13-14,17-18,20-21,24-25,37H,5-6,11-12,15-16,19H2,1-4H3,(H2,35,38)/t24-,25+/m1/s1.
What are the key properties of N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 573.19 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-4-[[(1R,3S)-3-(dipropylamino)cyclopentyl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).