2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C24H27N7O — CID 155391876

IUPAC2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESNCCCc1cnc(N2CCC(c3c[nH]c4nnc(-c5ccccc5O)cc34)CC2)nc1
InChIInChI=1S/C24H27N7O/c25-9-3-4-16-13-27-24(28-14-16)31-10-7-17(8-11-31)20-15-26-23-19(20)12-21(29-30-23)18-5-1-2-6-22(18)32/h1-2,5-6,12-15,17,32H,3-4,7-11,25H2,(H,26,30)
InChIKeyYJTRYCAGPHIETN-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.40
Rot. Bonds6

About 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 155391876) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID155391876
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESNCCCc1cnc(N2CCC(c3c[nH]c4nnc(-c5ccccc5O)cc34)CC2)nc1
InChIInChI=1S/C24H27N7O/c25-9-3-4-16-13-27-24(28-14-16)31-10-7-17(8-11-31)20-15-26-23-19(20)12-21(29-30-23)18-5-1-2-6-22(18)32/h1-2,5-6,12-15,17,32H,3-4,7-11,25H2,(H,26,30)
InChIKeyYJTRYCAGPHIETN-UHFFFAOYSA-N
XLogP3.40
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
CID 163374374
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
CID 163374448
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-N,N-dimethylacetamide
CID 163374336
2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 155405114
2-(5-chloro-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol
CID 163374209
2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine
CID 177023887
4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-1-carboxylic acid
CID 137045885
4-phenyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 60571114
1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023273
2-[(3S)-4-[5-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]pyrimidin-2-yl]-3-ethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 168785812
1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023763
2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284599

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 155391876) is 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is NCCCc1cnc(N2CCC(c3c[nH]c4nnc(-c5ccccc5O)cc34)CC2)nc1.
What is the InChIKey of 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is YJTRYCAGPHIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c25-9-3-4-16-13-27-24(28-14-16)31-10-7-17(8-11-31)20-15-26-23-19(20)12-21(29-30-23)18-5-1-2-6-22(18)32/h1-2,5-6,12-15,17,32H,3-4,7-11,25H2,(H,26,30).
What are the key properties of 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 429.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 155391876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).