(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C26H23F2N7O2 — CID 176650867

IUPAC(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4)nc3c12
InChIInChI=1S/C26H23F2N7O2/c1-34-17-10-15(19-14(23(34)36)4-2-5-18(19)37-25(27)28)20-21(17)33-35-9-6-16(32-22(20)35)13-11-30-24(31-12-13)26(29)7-3-8-26/h2,4-6,9,11-12,15,17,25H,3,7-8,10,29H2,1H3/t15-,17-/m1/s1/i1D3
InChIKeyFOESIHRMLSGTPJ-FOUIIJEUSA-N
MW506.53 g/mol
LogP3.79
Rot. Bonds5

About (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176650867) has the molecular formula C26H23F2N7O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176650867
Molecular FormulaC26H23F2N7O2
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4)nc3c12
InChIInChI=1S/C26H23F2N7O2/c1-34-17-10-15(19-14(23(34)36)4-2-5-18(19)37-25(27)28)20-21(17)33-35-9-6-16(32-22(20)35)13-11-30-24(31-12-13)26(29)7-3-8-26/h2,4-6,9,11-12,15,17,25H,3,7-8,10,29H2,1H3/t15-,17-/m1/s1/i1D3
InChIKeyFOESIHRMLSGTPJ-FOUIIJEUSA-N
XLogP3.79
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176650867) is (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4)nc3c12.
What is the InChIKey of (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is FOESIHRMLSGTPJ-FOUIIJEUSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-34-17-10-15(19-14(23(34)36)4-2-5-18(19)37-25(27)28)20-21(17)33-35-9-6-16(32-22(20)35)13-11-30-24(31-12-13)26(29)7-3-8-26/h2,4-6,9,11-12,15,17,25H,3,7-8,10,29H2,1H3/t15-,17-/m1/s1/i1D3.
What are the key properties of (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 506.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176650867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).