4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C32H36N10 — CID 163375365

IUPAC4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCn1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4ccc(/N=N/c5ccccc5)cc4)cnn3c2)cn1
InChIInChI=1S/C32H36N10/c1-31(2)28(14-15-32(31,3)34)38-29-26(18-36-42-20-21(16-27(29)42)22-17-35-41(4)19-22)30(33)37-23-10-12-25(13-11-23)40-39-24-8-6-5-7-9-24/h5-13,16-20,28,38H,14-15,34H2,1-4H3,(H2,33,37)/b40-39+/t28-,32+/m1/s1
InChIKeyBFEXBRFFQMBUDS-DRMILPOGSA-N
MW560.71 g/mol
LogP6.51
Rot. Bonds7

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375365) has the molecular formula C32H36N10 and a molecular weight of 560.71 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375365
Molecular FormulaC32H36N10
Molecular Weight560.71 g/mol
Exact Mass560.31
IUPAC Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCn1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4ccc(/N=N/c5ccccc5)cc4)cnn3c2)cn1
InChIInChI=1S/C32H36N10/c1-31(2)28(14-15-32(31,3)34)38-29-26(18-36-42-20-21(16-27(29)42)22-17-35-41(4)19-22)30(33)37-23-10-12-25(13-11-23)40-39-24-8-6-5-7-9-24/h5-13,16-20,28,38H,14-15,34H2,1-4H3,(H2,33,37)/b40-39+/t28-,32+/m1/s1
InChIKeyBFEXBRFFQMBUDS-DRMILPOGSA-N
XLogP6.51
TPSA136.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375365) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cn1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4ccc(/N=N/c5ccccc5)cc4)cnn3c2)cn1.
What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is BFEXBRFFQMBUDS-DRMILPOGSA-N. The full InChI is InChI=1S/C32H36N10/c1-31(2)28(14-15-32(31,3)34)38-29-26(18-36-42-20-21(16-27(29)42)22-17-35-41(4)19-22)30(33)37-23-10-12-25(13-11-23)40-39-24-8-6-5-7-9-24/h5-13,16-20,28,38H,14-15,34H2,1-4H3,(H2,33,37)/b40-39+/t28-,32+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 560.71 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(1-methylpyrazol-4-yl)-N'-(4-phenyldiazenylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).