(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol

C23H25F2N7O2 — CID 174066393

IUPAC(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol
SMILESCOc1nc(N[C@H]2CC[C@@]3(C)C(C2)[C@H]3O)nc2[nH]cc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H25F2N7O2/c1-23-6-5-12(8-14(23)19(23)33)27-22-28-20-18(21(29-22)34-2)13(9-26-20)11-3-4-15-16(7-11)32(31-30-15)10-17(24)25/h3-4,7,9,12,14,17,19,33H,5-6,8,10H2,1-2H3,(H2,26,27,28,29)/t12-,14?,19+,23-/m0/s1
InChIKeyMTMHKPNEFRIQGP-XNMIFAIFSA-N
MW469.50 g/mol
LogP3.60
Rot. Bonds6

About (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol

(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol (PubChem CID 174066393) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol.

Molecular Properties

Compound Name(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol
PubChem CID174066393
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol
SMILESCOc1nc(N[C@H]2CC[C@@]3(C)C(C2)[C@H]3O)nc2[nH]cc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H25F2N7O2/c1-23-6-5-12(8-14(23)19(23)33)27-22-28-20-18(21(29-22)34-2)13(9-26-20)11-3-4-15-16(7-11)32(31-30-15)10-17(24)25/h3-4,7,9,12,14,17,19,33H,5-6,8,10H2,1-2H3,(H2,26,27,28,29)/t12-,14?,19+,23-/m0/s1
InChIKeyMTMHKPNEFRIQGP-XNMIFAIFSA-N
XLogP3.60
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol with MolForge

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773122
2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol
CID 168773590
1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 168772329
N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772680
1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
CID 174159941
[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168772929
2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
CID 170642539
1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772275
5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxy-N-(1-oxaspiro[3.5]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772691
4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657380
N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174160029
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642555

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol?
The IUPAC name of (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol (CID 174066393) is (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol.
What is the SMILES notation for (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol?
The canonical SMILES for (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol is COc1nc(N[C@H]2CC[C@@]3(C)C(C2)[C@H]3O)nc2[nH]cc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol?
The InChIKey is MTMHKPNEFRIQGP-XNMIFAIFSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23-6-5-12(8-14(23)19(23)33)27-22-28-20-18(21(29-22)34-2)13(9-26-20)11-3-4-15-16(7-11)32(31-30-15)10-17(24)25/h3-4,7,9,12,14,17,19,33H,5-6,8,10H2,1-2H3,(H2,26,27,28,29)/t12-,14?,19+,23-/m0/s1.
What are the key properties of (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol?
(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol has a molecular weight of 469.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol is sourced from PubChem (CID 174066393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).