2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C49H53ClN10O4S — CID 171070686

IUPAC2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ncc(C(O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C49H53ClN10O4S/c1-27-28(2)65-43-39(27)40(55-37(21-38-52-16-19-62-38)41-58-57-29(3)60(41)43)30-8-11-33(12-9-30)63-35-22-49(23-35)14-17-59(18-15-49)46-53-25-32(26-54-46)42(61)56-44-47(4,5)45(48(44,6)7)64-34-13-10-31(24-51)36(50)20-34/h8-13,16,19-20,25-26,35,37,42,44-45,56,61H,14-15,17-18,21-23H2,1-7H3/t37-,42?,44?,45?/m0/s1
InChIKeyDJBMVJNZMIUFKP-PBMSHTLNSA-N
MW913.55 g/mol
LogP8.98
Rot. Bonds11

About 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 171070686) has the molecular formula C49H53ClN10O4S and a molecular weight of 913.55 g/mol. Its IUPAC name is 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
PubChem CID171070686
Molecular FormulaC49H53ClN10O4S
Molecular Weight913.55 g/mol
Exact Mass912.37
IUPAC Name2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ncc(C(O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C49H53ClN10O4S/c1-27-28(2)65-43-39(27)40(55-37(21-38-52-16-19-62-38)41-58-57-29(3)60(41)43)30-8-11-33(12-9-30)63-35-22-49(23-35)14-17-59(18-15-49)46-53-25-32(26-54-46)42(61)56-44-47(4,5)45(48(44,6)7)64-34-13-10-31(24-51)36(50)20-34/h8-13,16,19-20,25-26,35,37,42,44-45,56,61H,14-15,17-18,21-23H2,1-7H3/t37-,42?,44?,45?/m0/s1
InChIKeyDJBMVJNZMIUFKP-PBMSHTLNSA-N
XLogP8.98
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.55
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 171070686) is 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is Cc1sc2c(c1C)C(c1ccc(OC3CC4(CCN(c5ncc(C(O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.
What is the InChIKey of 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The InChIKey is DJBMVJNZMIUFKP-PBMSHTLNSA-N. The full InChI is InChI=1S/C49H53ClN10O4S/c1-27-28(2)65-43-39(27)40(55-37(21-38-52-16-19-62-38)41-58-57-29(3)60(41)43)30-8-11-33(12-9-30)63-35-22-49(23-35)14-17-59(18-15-49)46-53-25-32(26-54-46)42(61)56-44-47(4,5)45(48(44,6)7)64-34-13-10-31(24-51)36(50)20-34/h8-13,16,19-20,25-26,35,37,42,44-45,56,61H,14-15,17-18,21-23H2,1-7H3/t37-,42?,44?,45?/m0/s1.
What are the key properties of 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 913.55 g/mol, XLogP of 8.98, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[hydroxy-[2-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-5-yl]methyl]amino]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 171070686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).