6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C29H33FN10O2 — CID 70827984

IUPAC6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESN[C@@H](Cc1ccccn1)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C29H33FN10O2/c30-21-15-32-12-10-23(21)38-29(42)25-16-34-27-24(35-17-4-5-17)14-26(39-40(25)27)36-18-6-8-19(9-7-18)37-28(41)22(31)13-20-3-1-2-11-33-20/h1-3,10-12,14-19,22,35H,4-9,13,31H2,(H,36,39)(H,37,41)(H,32,38,42)/t18?,19?,22-/m0/s1
InChIKeyAMVPIIXWFBFDBG-AJTFCVKESA-N
MW572.65 g/mol
LogP2.89
Rot. Bonds10

About 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 70827984) has the molecular formula C29H33FN10O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID70827984
Molecular FormulaC29H33FN10O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC Name6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESN[C@@H](Cc1ccccn1)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C29H33FN10O2/c30-21-15-32-12-10-23(21)38-29(42)25-16-34-27-24(35-17-4-5-17)14-26(39-40(25)27)36-18-6-8-19(9-7-18)37-28(41)22(31)13-20-3-1-2-11-33-20/h1-3,10-12,14-19,22,35H,4-9,13,31H2,(H,36,39)(H,37,41)(H,32,38,42)/t18?,19?,22-/m0/s1
InChIKeyAMVPIIXWFBFDBG-AJTFCVKESA-N
XLogP2.89
TPSA164.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 70827984) is 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is N[C@@H](Cc1ccccn1)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.
What is the InChIKey of 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is AMVPIIXWFBFDBG-AJTFCVKESA-N. The full InChI is InChI=1S/C29H33FN10O2/c30-21-15-32-12-10-23(21)38-29(42)25-16-34-27-24(35-17-4-5-17)14-26(39-40(25)27)36-18-6-8-19(9-7-18)37-28(41)22(31)13-20-3-1-2-11-33-20/h1-3,10-12,14-19,22,35H,4-9,13,31H2,(H,36,39)(H,37,41)(H,32,38,42)/t18?,19?,22-/m0/s1.
What are the key properties of 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 2.89, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(2S)-2-amino-3-pyridin-2-ylpropanoyl]amino]cyclohexyl]amino]-8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 70827984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).