N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide

C42H50F4N16O4S2 — CID 153331362

IUPACN-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide
SMILESC[C@@H]1[C@H](CNS(C)(=O)=O)N(C2CC2)CCN1c1cc(-c2cnc3c(CS(=O)(=O)NC[C@@H]4[C@H](C)N(c5cc(-c6cnc7ccc(C(F)F)nn67)ncn5)CCN4C4CC4)cc(C(F)F)nn23)ncn1
InChIInChI=1S/C42H50F4N16O4S2/c1-24-33(19-53-67(3,63)64)59(27-4-5-27)12-10-57(24)39-16-31(50-23-52-39)36-18-48-42-26(14-32(41(45)46)56-62(36)42)21-68(65,66)54-20-34-25(2)58(11-13-60(34)28-6-7-28)38-15-30(49-22-51-38)35-17-47-37-9-8-29(40(43)44)55-61(35)37/h8-9,14-18,22-25,27-28,33-34,40-41,53-54H,4-7,10-13,19-21H2,1-3H3/t24-,25+,33+,34-/m1/s1
InChIKeyVMAOUIMHLOANOA-VVSMDZRYSA-N
MW983.10 g/mol
LogP3.31
Rot. Bonds16

About N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide

N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide (PubChem CID 153331362) has the molecular formula C42H50F4N16O4S2 and a molecular weight of 983.10 g/mol. Its IUPAC name is N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide
PubChem CID153331362
Molecular FormulaC42H50F4N16O4S2
Molecular Weight983.10 g/mol
Exact Mass982.36
IUPAC NameN-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide
SMILESC[C@@H]1[C@H](CNS(C)(=O)=O)N(C2CC2)CCN1c1cc(-c2cnc3c(CS(=O)(=O)NC[C@@H]4[C@H](C)N(c5cc(-c6cnc7ccc(C(F)F)nn67)ncn5)CCN4C4CC4)cc(C(F)F)nn23)ncn1
InChIInChI=1S/C42H50F4N16O4S2/c1-24-33(19-53-67(3,63)64)59(27-4-5-27)12-10-57(24)39-16-31(50-23-52-39)36-18-48-42-26(14-32(41(45)46)56-62(36)42)21-68(65,66)54-20-34-25(2)58(11-13-60(34)28-6-7-28)38-15-30(49-22-51-38)35-17-47-37-9-8-29(40(43)44)55-61(35)37/h8-9,14-18,22-25,27-28,33-34,40-41,53-54H,4-7,10-13,19-21H2,1-3H3/t24-,25+,33+,34-/m1/s1
InChIKeyVMAOUIMHLOANOA-VVSMDZRYSA-N
XLogP3.31
TPSA217.24 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.10
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide with MolForge

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Related Compounds

N-(2-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)-1-isopropyl-2-methyl-1H-imidazo[4,5-c]pyridin-6-amine
CID 90183442
N-[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299749
3-[4-[(3R)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344492
3-[4-[(3S)-4-(3-methylsulfonylcyclobutyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344643
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218992
US10294229, Example 346
CID 124160242
N-{2-[1-(Cyclopropylsulfonyl)-1h-Pyrazol-4-Yl]pyrimidin-4-Yl}-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 76284458
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
CID 44519877
4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine
CID 58335481
N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide
CID 58335552
N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide
CID 58335557
3-[6-(4-Cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 58335740

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide?
The IUPAC name of N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide (CID 153331362) is N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide is C[C@@H]1[C@H](CNS(C)(=O)=O)N(C2CC2)CCN1c1cc(-c2cnc3c(CS(=O)(=O)NC[C@@H]4[C@H](C)N(c5cc(-c6cnc7ccc(C(F)F)nn67)ncn5)CCN4C4CC4)cc(C(F)F)nn23)ncn1.
What is the InChIKey of N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide?
The InChIKey is VMAOUIMHLOANOA-VVSMDZRYSA-N. The full InChI is InChI=1S/C42H50F4N16O4S2/c1-24-33(19-53-67(3,63)64)59(27-4-5-27)12-10-57(24)39-16-31(50-23-52-39)36-18-48-42-26(14-32(41(45)46)56-62(36)42)21-68(65,66)54-20-34-25(2)58(11-13-60(34)28-6-7-28)38-15-30(49-22-51-38)35-17-47-37-9-8-29(40(43)44)55-61(35)37/h8-9,14-18,22-25,27-28,33-34,40-41,53-54H,4-7,10-13,19-21H2,1-3H3/t24-,25+,33+,34-/m1/s1.
What are the key properties of N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide?
N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide has a molecular weight of 983.10 g/mol, XLogP of 3.31, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]-1-[3-[6-[(2R,3S)-4-cyclopropyl-3-(methanesulfonamidomethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-6-(difluoromethyl)imidazo[1,2-b]pyridazin-8-yl]methanesulfonamide is sourced from PubChem (CID 153331362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).