(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide

C34H47N7OS — CID 69477168

IUPAC(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)nc2ccsc12
InChIInChI=1S/C34H47N7OS/c1-33(2)22-20-26(31(42)35-4)34(3,28(33)21-22)39-30-29-27(14-19-43-29)37-32(38-30)36-23-10-12-25(13-11-23)41-17-15-40(16-18-41)24-8-6-5-7-9-24/h10-14,19,22,24,26,28H,5-9,15-18,20-21H2,1-4H3,(H,35,42)(H2,36,37,38,39)/t22-,26-,28+,34-/m0/s1
InChIKeyHGUZNMOMWFNAIA-QOTBAICYSA-N
MW601.87 g/mol
LogP6.49
Rot. Bonds7

About (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide

(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 69477168) has the molecular formula C34H47N7OS and a molecular weight of 601.87 g/mol. Its IUPAC name is (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
PubChem CID69477168
Molecular FormulaC34H47N7OS
Molecular Weight601.87 g/mol
Exact Mass601.36
IUPAC Name(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)nc2ccsc12
InChIInChI=1S/C34H47N7OS/c1-33(2)22-20-26(31(42)35-4)34(3,28(33)21-22)39-30-29-27(14-19-43-29)37-32(38-30)36-23-10-12-25(13-11-23)41-17-15-40(16-18-41)24-8-6-5-7-9-24/h10-14,19,22,24,26,28H,5-9,15-18,20-21H2,1-4H3,(H,35,42)(H2,36,37,38,39)/t22-,26-,28+,34-/m0/s1
InChIKeyHGUZNMOMWFNAIA-QOTBAICYSA-N
XLogP6.49
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,5S)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
CID 24984338
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
(1R,2R,3S,5R)-2-[[5-chloro-2-[4-[4-(diethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
CID 66658761
(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
CID 66658991
(2S,3R)-3-[[2-(4-pyrrolidin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71184833
4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284863
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
(2S,3R)-3-[[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N-hydrazinylidenebicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118563463
3-[[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 24963077
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 138721367
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (CID 69477168) is (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is CNC(=O)[C@@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2)nc2ccsc12.
What is the InChIKey of (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is HGUZNMOMWFNAIA-QOTBAICYSA-N. The full InChI is InChI=1S/C34H47N7OS/c1-33(2)22-20-26(31(42)35-4)34(3,28(33)21-22)39-30-29-27(14-19-43-29)37-32(38-30)36-23-10-12-25(13-11-23)41-17-15-40(16-18-41)24-8-6-5-7-9-24/h10-14,19,22,24,26,28H,5-9,15-18,20-21H2,1-4H3,(H,35,42)(H2,36,37,38,39)/t22-,26-,28+,34-/m0/s1.
What are the key properties of (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
(1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 601.87 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-2-[[2-[4-(4-cyclohexylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 69477168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).