6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide

C29H37N9O3 — CID 170181688

IUPAC6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide
SMILES[H]/N=C(\N)c1nnc(-c2ccccc2O)cc1NC1CCN(c2ncc(OC3CC(OC4CCNCC4)C3)cn2)CC1
InChIInChI=1S/C29H37N9O3/c30-28(31)27-25(15-24(36-37-27)23-3-1-2-4-26(23)39)35-18-7-11-38(12-8-18)29-33-16-22(17-34-29)41-21-13-20(14-21)40-19-5-9-32-10-6-19/h1-4,15-21,32,39H,5-14H2,(H3,30,31)(H,35,36)
InChIKeyWYEXNYGDPDOAMC-UHFFFAOYSA-N
MW559.68 g/mol
LogP2.68
Rot. Bonds9

About 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide

6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide (PubChem CID 170181688) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide
PubChem CID170181688
Molecular FormulaC29H37N9O3
Molecular Weight559.68 g/mol
Exact Mass559.30
IUPAC Name6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide
SMILES[H]/N=C(\N)c1nnc(-c2ccccc2O)cc1NC1CCN(c2ncc(OC3CC(OC4CCNCC4)C3)cn2)CC1
InChIInChI=1S/C29H37N9O3/c30-28(31)27-25(15-24(36-37-27)23-3-1-2-4-26(23)39)35-18-7-11-38(12-8-18)29-33-16-22(17-34-29)41-21-13-20(14-21)40-19-5-9-32-10-6-19/h1-4,15-21,32,39H,5-14H2,(H3,30,31)(H,35,36)
InChIKeyWYEXNYGDPDOAMC-UHFFFAOYSA-N
XLogP2.68
TPSA167.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide?
The IUPAC name of 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide (CID 170181688) is 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide?
The canonical SMILES for 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide is [H]/N=C(\N)c1nnc(-c2ccccc2O)cc1NC1CCN(c2ncc(OC3CC(OC4CCNCC4)C3)cn2)CC1.
What is the InChIKey of 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide?
The InChIKey is WYEXNYGDPDOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3/c30-28(31)27-25(15-24(36-37-27)23-3-1-2-4-26(23)39)35-18-7-11-38(12-8-18)29-33-16-22(17-34-29)41-21-13-20(14-21)40-19-5-9-32-10-6-19/h1-4,15-21,32,39H,5-14H2,(H3,30,31)(H,35,36).
What are the key properties of 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide?
6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide has a molecular weight of 559.68 g/mol, XLogP of 2.68, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyphenyl)-4-[[1-[5-(3-piperidin-4-yloxycyclobutyl)oxypyrimidin-2-yl]piperidin-4-yl]amino]pyridazine-3-carboximidamide is sourced from PubChem (CID 170181688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).