5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide

C37H47N9O3S — CID 57494728

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide
SMILESCOc1ccc(-c2nn3c(NCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1
InChIInChI=1S/C37H47N9O3S/c1-49-26-17-15-24(16-18-26)34-33(27-19-22-40-36(42-27)41-25-9-2-3-10-25)29-11-8-13-31(46(29)45-34)38-20-6-7-21-39-32(47)14-5-4-12-30-35-28(23-50-30)43-37(48)44-35/h8,11,13,15-19,22,25,28,30,35,38H,2-7,9-10,12,14,20-21,23H2,1H3,(H,39,47)(H,40,41,42)(H2,43,44,48)/t28-,30-,35-/m0/s1
InChIKeyLPGOIVZOZZKUNR-ADXNAEDLSA-N
MW697.91 g/mol
LogP5.86
Rot. Bonds16

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide (PubChem CID 57494728) has the molecular formula C37H47N9O3S and a molecular weight of 697.91 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide
PubChem CID57494728
Molecular FormulaC37H47N9O3S
Molecular Weight697.91 g/mol
Exact Mass697.35
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide
SMILESCOc1ccc(-c2nn3c(NCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1
InChIInChI=1S/C37H47N9O3S/c1-49-26-17-15-24(16-18-26)34-33(27-19-22-40-36(42-27)41-25-9-2-3-10-25)29-11-8-13-31(46(29)45-34)38-20-6-7-21-39-32(47)14-5-4-12-30-35-28(23-50-30)43-37(48)44-35/h8,11,13,15-19,22,25,28,30,35,38H,2-7,9-10,12,14,20-21,23H2,1H3,(H,39,47)(H,40,41,42)(H2,43,44,48)/t28-,30-,35-/m0/s1
InChIKeyLPGOIVZOZZKUNR-ADXNAEDLSA-N
XLogP5.86
TPSA146.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide with MolForge

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Related Compounds

2-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]guanidine
CID 10229481
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-amine
CID 10298784
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]hexyl]pentanamide
CID 25212606
N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 11635913
methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate
CID 159888958
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide (CID 57494728) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide is COc1ccc(-c2nn3c(NCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide?
The InChIKey is LPGOIVZOZZKUNR-ADXNAEDLSA-N. The full InChI is InChI=1S/C37H47N9O3S/c1-49-26-17-15-24(16-18-26)34-33(27-19-22-40-36(42-27)41-25-9-2-3-10-25)29-11-8-13-31(46(29)45-34)38-20-6-7-21-39-32(47)14-5-4-12-30-35-28(23-50-30)43-37(48)44-35/h8,11,13,15-19,22,25,28,30,35,38H,2-7,9-10,12,14,20-21,23H2,1H3,(H,39,47)(H,40,41,42)(H2,43,44,48)/t28-,30-,35-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide has a molecular weight of 697.91 g/mol, XLogP of 5.86, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[[3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-7-yl]amino]butyl]pentanamide is sourced from PubChem (CID 57494728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).