N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine

C28H35N7O — CID 167220027

IUPACN,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine
SMILESCN(C)Cc1cc(-c2cc3c(-c4cnn(C5CCN(C)CC5)c4)c[nH]c3nn2)ccc1C1CCOC1
InChIInChI=1S/C28H35N7O/c1-33(2)16-21-12-19(4-5-24(21)20-8-11-36-18-20)27-13-25-26(15-29-28(25)32-31-27)22-14-30-35(17-22)23-6-9-34(3)10-7-23/h4-5,12-15,17,20,23H,6-11,16,18H2,1-3H3,(H,29,32)
InChIKeyBQIUYBSEPXDPQS-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.32
Rot. Bonds6

About N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine

N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine (PubChem CID 167220027) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine
PubChem CID167220027
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC NameN,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine
SMILESCN(C)Cc1cc(-c2cc3c(-c4cnn(C5CCN(C)CC5)c4)c[nH]c3nn2)ccc1C1CCOC1
InChIInChI=1S/C28H35N7O/c1-33(2)16-21-12-19(4-5-24(21)20-8-11-36-18-20)27-13-25-26(15-29-28(25)32-31-27)22-14-30-35(17-22)23-6-9-34(3)10-7-23/h4-5,12-15,17,20,23H,6-11,16,18H2,1-3H3,(H,29,32)
InChIKeyBQIUYBSEPXDPQS-UHFFFAOYSA-N
XLogP4.32
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine (CID 167220027) is N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine is CN(C)Cc1cc(-c2cc3c(-c4cnn(C5CCN(C)CC5)c4)c[nH]c3nn2)ccc1C1CCOC1.
What is the InChIKey of N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine?
The InChIKey is BQIUYBSEPXDPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-33(2)16-21-12-19(4-5-24(21)20-8-11-36-18-20)27-13-25-26(15-29-28(25)32-31-27)22-14-30-35(17-22)23-6-9-34(3)10-7-23/h4-5,12-15,17,20,23H,6-11,16,18H2,1-3H3,(H,29,32).
What are the key properties of N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine?
N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine has a molecular weight of 485.64 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-(oxolan-3-yl)phenyl]methanamine is sourced from PubChem (CID 167220027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).