8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide

C24H27N11O3 — CID 118253718

IUPAC8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
SMILESCOC[C@H](O)Cn1cc(-c2cn3ncc(C(N)=O)c(N[C@@H]4CN(c5ncc(C#N)cn5)C[C@H]4C)c3n2)cn1
InChIInChI=1S/C24H27N11O3/c1-14-8-33(24-27-4-15(3-25)5-28-24)11-19(14)31-21-18(22(26)37)7-30-35-12-20(32-23(21)35)16-6-29-34(9-16)10-17(36)13-38-2/h4-7,9,12,14,17,19,31,36H,8,10-11,13H2,1-2H3,(H2,26,37)/t14-,17-,19-/m1/s1
InChIKeyBKUMZEWJZMYEQM-LSBZLQRGSA-N
MW517.55 g/mol
LogP0.30
Rot. Bonds9

About 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide

8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 118253718) has the molecular formula C24H27N11O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID118253718
Molecular FormulaC24H27N11O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide
SMILESCOC[C@H](O)Cn1cc(-c2cn3ncc(C(N)=O)c(N[C@@H]4CN(c5ncc(C#N)cn5)C[C@H]4C)c3n2)cn1
InChIInChI=1S/C24H27N11O3/c1-14-8-33(24-27-4-15(3-25)5-28-24)11-19(14)31-21-18(22(26)37)7-30-35-12-20(32-23(21)35)16-6-29-34(9-16)10-17(36)13-38-2/h4-7,9,12,14,17,19,31,36H,8,10-11,13H2,1-2H3,(H2,26,37)/t14-,17-,19-/m1/s1
InChIKeyBKUMZEWJZMYEQM-LSBZLQRGSA-N
XLogP0.30
TPSA185.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide (CID 118253718) is 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide is COC[C@H](O)Cn1cc(-c2cn3ncc(C(N)=O)c(N[C@@H]4CN(c5ncc(C#N)cn5)C[C@H]4C)c3n2)cn1.
What is the InChIKey of 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is BKUMZEWJZMYEQM-LSBZLQRGSA-N. The full InChI is InChI=1S/C24H27N11O3/c1-14-8-33(24-27-4-15(3-25)5-28-24)11-19(14)31-21-18(22(26)37)7-30-35-12-20(32-23(21)35)16-6-29-34(9-16)10-17(36)13-38-2/h4-7,9,12,14,17,19,31,36H,8,10-11,13H2,1-2H3,(H2,26,37)/t14-,17-,19-/m1/s1.
What are the key properties of 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide?
8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4R)-1-(5-cyanopyrimidin-2-yl)-4-methylpyrrolidin-3-yl]amino]-2-[1-[(2R)-2-hydroxy-3-methoxypropyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 118253718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).