2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid

C25H29N9O2 — CID 58299616

IUPAC2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C25H29N9O2/c35-23(36)15-27-16-8-11-33(12-9-16)22-6-5-21(31-32-22)29-25-28-13-19-18-7-10-26-14-20(18)34(24(19)30-25)17-3-1-2-4-17/h5-7,10,13-14,16-17,27H,1-4,8-9,11-12,15H2,(H,35,36)(H,28,29,30,31)
InChIKeyNROJANSVZVKJQE-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.27
Rot. Bonds7

About 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid

2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid (PubChem CID 58299616) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid
PubChem CID58299616
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid
SMILESO=C(O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C25H29N9O2/c35-23(36)15-27-16-8-11-33(12-9-16)22-6-5-21(31-32-22)29-25-28-13-19-18-7-10-26-14-20(18)34(24(19)30-25)17-3-1-2-4-17/h5-7,10,13-14,16-17,27H,1-4,8-9,11-12,15H2,(H,35,36)(H,28,29,30,31)
InChIKeyNROJANSVZVKJQE-UHFFFAOYSA-N
XLogP3.27
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid with MolForge

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Related Compounds

9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
US9266891, III-19
CID 90161075
2-[4-[4-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 122179547
2-[4-[4-[(7-Pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
CID 46852509
Cdk4/6-IN-16
CID 58299817
8-cyclopentyl-10-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299836
(2S)-2-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
CID 58300031
8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300060
8-cyclopentyl-10-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300068
N4-[3-[2-(3-pyridylmethylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 66550076
N4-[3-[2-(3-pyridylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 66550079
3-[2-[(3-fluoro-2-pyridyl)amino]pyrimidin-5-yl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 66550907

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid (CID 58299616) is 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid is O=C(O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid?
The InChIKey is NROJANSVZVKJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c35-23(36)15-27-16-8-11-33(12-9-16)22-6-5-21(31-32-22)29-25-28-13-19-18-7-10-26-14-20(18)34(24(19)30-25)17-3-1-2-4-17/h5-7,10,13-14,16-17,27H,1-4,8-9,11-12,15H2,(H,35,36)(H,28,29,30,31).
What are the key properties of 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid?
2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid has a molecular weight of 487.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 58299616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).