N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C46H56N12OS2 — CID 123404990

IUPACN-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC1=NC(C)SC1C/N=C1\CC(CCCCc2ccc(OCCc3nc(C)sc3CNc3cc(C(C)CC4CC4c4ccccn4)nc4ccnn34)cn2)N(C)c2ccnn21
InChIInChI=1S/C46H56N12OS2/c1-29(22-33-23-37(33)38-12-8-9-18-47-38)40-25-45(57-43(55-40)15-19-51-57)50-28-42-39(54-32(4)61-42)17-21-59-36-14-13-34(48-26-36)10-6-7-11-35-24-44(58-46(56(35)5)16-20-52-58)49-27-41-30(2)53-31(3)60-41/h8-9,12-16,18-20,25-26,29,31,33,35,37,41,50H,6-7,10-11,17,21-24,27-28H2,1-5H3/b49-44+
InChIKeyVAJRJHBQLBGCCK-NRTURQFVSA-N
MW857.17 g/mol
LogP8.80
Rot. Bonds18

About N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 123404990) has the molecular formula C46H56N12OS2 and a molecular weight of 857.17 g/mol. Its IUPAC name is N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID123404990
Molecular FormulaC46H56N12OS2
Molecular Weight857.17 g/mol
Exact Mass856.41
IUPAC NameN-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC1=NC(C)SC1C/N=C1\CC(CCCCc2ccc(OCCc3nc(C)sc3CNc3cc(C(C)CC4CC4c4ccccn4)nc4ccnn34)cn2)N(C)c2ccnn21
InChIInChI=1S/C46H56N12OS2/c1-29(22-33-23-37(33)38-12-8-9-18-47-38)40-25-45(57-43(55-40)15-19-51-57)50-28-42-39(54-32(4)61-42)17-21-59-36-14-13-34(48-26-36)10-6-7-11-35-24-44(58-46(56(35)5)16-20-52-58)49-27-41-30(2)53-31(3)60-41/h8-9,12-16,18-20,25-26,29,31,33,35,37,41,50H,6-7,10-11,17,21-24,27-28H2,1-5H3/b49-44+
InChIKeyVAJRJHBQLBGCCK-NRTURQFVSA-N
XLogP8.80
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.17
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 56952796
5-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68031439
N-(2-methylpyrazol-3-yl)-4-[12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 118146468
N-(2-methylpyrazol-3-yl)-4-[(12S)-12-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 145713292
N-(2-methylpyrazol-3-yl)-4-[(12S)-12-[(4-methyl-1,3-thiazol-2-yl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 145995690
N-(2-methylpyrazol-3-yl)-4-[(12R)-12-[(4-methyl-1,3-thiazol-2-yl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 145995691
US11376260, Example I-109R
CID 166596404
N-[5-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-3-(4-fluorophenoxy)-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine
CID 57742677
N-[3-(4-fluorophenoxy)-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine
CID 57742693
4-[2-[3-[4-(2-Fluorophenyl)-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxyethyl]morpholine
CID 66854891
2-[5-[2-(4-Fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole
CID 66855151
3-{4-(2-fluorophenyl)-5-[1-(tetrahydro-2H-pyran-2-yl)-1H-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}-2-methyl-5-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyridine
CID 66855951

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 123404990) is N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CC1=NC(C)SC1C/N=C1\CC(CCCCc2ccc(OCCc3nc(C)sc3CNc3cc(C(C)CC4CC4c4ccccn4)nc4ccnn34)cn2)N(C)c2ccnn21.
What is the InChIKey of N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VAJRJHBQLBGCCK-NRTURQFVSA-N. The full InChI is InChI=1S/C46H56N12OS2/c1-29(22-33-23-37(33)38-12-8-9-18-47-38)40-25-45(57-43(55-40)15-19-51-57)50-28-42-39(54-32(4)61-42)17-21-59-36-14-13-34(48-26-36)10-6-7-11-35-24-44(58-46(56(35)5)16-20-52-58)49-27-41-30(2)53-31(3)60-41/h8-9,12-16,18-20,25-26,29,31,33,35,37,41,50H,6-7,10-11,17,21-24,27-28H2,1-5H3/b49-44+.
What are the key properties of N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 857.17 g/mol, XLogP of 8.80, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[6-[4-[7-[(2,4-dimethyl-2,5-dihydro-1,3-thiazol-5-yl)methylimino]-4-methyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-5-yl]butyl]-3-pyridinyl]oxy]ethyl]-2-methyl-1,3-thiazol-5-yl]methyl]-5-[1-(2-pyridin-2-ylcyclopropyl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 123404990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).