7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide

C22H17ClN8O2 — CID 91618204

IUPAC7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn4ncc(Cl)cc4n3)c2)c2cncnc21
InChIInChI=1S/C22H17ClN8O2/c1-12(2)30-9-17(16-8-25-11-26-21(16)30)20(32)13-3-15(7-24-5-13)28-22(33)18-10-31-19(29-18)4-14(23)6-27-31/h3-12H,1-2H3,(H,28,33)
InChIKeyCQIJKWSUQDTHDN-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.59
Rot. Bonds5

About 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide

7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 91618204) has the molecular formula C22H17ClN8O2 and a molecular weight of 460.89 g/mol. Its IUPAC name is 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID91618204
Molecular FormulaC22H17ClN8O2
Molecular Weight460.89 g/mol
Exact Mass460.12
IUPAC Name7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn4ncc(Cl)cc4n3)c2)c2cncnc21
InChIInChI=1S/C22H17ClN8O2/c1-12(2)30-9-17(16-8-25-11-26-21(16)30)20(32)13-3-15(7-24-5-13)28-22(33)18-10-31-19(29-18)4-14(23)6-27-31/h3-12H,1-2H3,(H,28,33)
InChIKeyCQIJKWSUQDTHDN-UHFFFAOYSA-N
XLogP3.59
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 91618204) is 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn4ncc(Cl)cc4n3)c2)c2cncnc21.
What is the InChIKey of 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is CQIJKWSUQDTHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN8O2/c1-12(2)30-9-17(16-8-25-11-26-21(16)30)20(32)13-3-15(7-24-5-13)28-22(33)18-10-31-19(29-18)4-14(23)6-27-31/h3-12H,1-2H3,(H,28,33).
What are the key properties of 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide?
7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 460.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 91618204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).