4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C25H25N9O2 — CID 66547940

IUPAC4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@H]1CN(c2ncc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(=O)n(C)c3)cc12
InChIInChI=1S/C25H25N9O2/c1-3-16-12-33(25-28-8-15(7-26)9-29-25)14-20(16)31-23-19(24(27)36)10-30-34-13-18(6-21(23)34)17-4-5-22(35)32(2)11-17/h4-6,8-11,13,16,20,31H,3,12,14H2,1-2H3,(H2,27,36)/t16-,20+/m0/s1
InChIKeyNDXKIIBWOUYHNA-OXJNMPFZSA-N
MW483.54 g/mol
LogP1.79
Rot. Bonds6

About 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 66547940) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID66547940
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@H]1CN(c2ncc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(=O)n(C)c3)cc12
InChIInChI=1S/C25H25N9O2/c1-3-16-12-33(25-28-8-15(7-26)9-29-25)14-20(16)31-23-19(24(27)36)10-30-34-13-18(6-21(23)34)17-4-5-22(35)32(2)11-17/h4-6,8-11,13,16,20,31H,3,12,14H2,1-2H3,(H2,27,36)/t16-,20+/m0/s1
InChIKeyNDXKIIBWOUYHNA-OXJNMPFZSA-N
XLogP1.79
TPSA147.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 66547940) is 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@H]1CN(c2ncc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(=O)n(C)c3)cc12.
What is the InChIKey of 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NDXKIIBWOUYHNA-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-3-16-12-33(25-28-8-15(7-26)9-29-25)14-20(16)31-23-19(24(27)36)10-30-34-13-18(6-21(23)34)17-4-5-22(35)32(2)11-17/h4-6,8-11,13,16,20,31H,3,12,14H2,1-2H3,(H2,27,36)/t16-,20+/m0/s1.
What are the key properties of 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 66547940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).