N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C27H33N9OS — CID 46239129

IUPACN-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)nn4ccnc34)cc2C1
InChIInChI=1S/C27H33N9OS/c1-33-11-12-35-20(17-33)14-24(31-35)30-21-15-25(32-36-10-8-28-26(21)36)34-9-4-6-19(16-34)29-27(37)23-13-18-5-2-3-7-22(18)38-23/h8,10,13-15,19H,2-7,9,11-12,16-17H2,1H3,(H,29,37)(H,30,31)/t19-/m0/s1
InChIKeyORZPSCKLGPMPIK-IBGZPJMESA-N
MW531.69 g/mol
LogP3.45
Rot. Bonds5

About N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46239129) has the molecular formula C27H33N9OS and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46239129
Molecular FormulaC27H33N9OS
Molecular Weight531.69 g/mol
Exact Mass531.25
IUPAC NameN-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)nn4ccnc34)cc2C1
InChIInChI=1S/C27H33N9OS/c1-33-11-12-35-20(17-33)14-24(31-35)30-21-15-25(32-36-10-8-28-26(21)36)34-9-4-6-19(16-34)29-27(37)23-13-18-5-2-3-7-22(18)38-23/h8,10,13-15,19H,2-7,9,11-12,16-17H2,1H3,(H,29,37)(H,30,31)/t19-/m0/s1
InChIKeyORZPSCKLGPMPIK-IBGZPJMESA-N
XLogP3.45
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46239129) is N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCn2nc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)nn4ccnc34)cc2C1.
What is the InChIKey of N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ORZPSCKLGPMPIK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N9OS/c1-33-11-12-35-20(17-33)14-24(31-35)30-21-15-25(32-36-10-8-28-26(21)36)34-9-4-6-19(16-34)29-27(37)23-13-18-5-2-3-7-22(18)38-23/h8,10,13-15,19H,2-7,9,11-12,16-17H2,1H3,(H,29,37)(H,30,31)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[8-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46239129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).