(1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C29H28F2N6O3 — CID 176650857

IUPAC(1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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]1c1nn3cc(C)c(-c4cnc(C5(N)CC(C)(O)C5)nc4)cc3c12
InChIInChI=1S/C29H28F2N6O3/c1-14-11-37-19(7-17(14)15-9-33-26(34-10-15)29(32)12-28(2,39)13-29)23-18-8-20(24(23)35-37)36(3)25(38)16-5-4-6-21(22(16)18)40-27(30)31/h4-7,9-11,18,20,27,39H,8,12-13,32H2,1-3H3/t18-,20-,28?,29?/m1/s1/i3D3
InChIKeyBJGXMVFMJGACHP-KFJHAHOFSA-N
MW549.60 g/mol
LogP4.06
Rot. Bonds5

About (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176650857) has the molecular formula C29H28F2N6O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176650857
Molecular FormulaC29H28F2N6O3
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name(1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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]1c1nn3cc(C)c(-c4cnc(C5(N)CC(C)(O)C5)nc4)cc3c12
InChIInChI=1S/C29H28F2N6O3/c1-14-11-37-19(7-17(14)15-9-33-26(34-10-15)29(32)12-28(2,39)13-29)23-18-8-20(24(23)35-37)36(3)25(38)16-5-4-6-21(22(16)18)40-27(30)31/h4-7,9-11,18,20,27,39H,8,12-13,32H2,1-3H3/t18-,20-,28?,29?/m1/s1/i3D3
InChIKeyBJGXMVFMJGACHP-KFJHAHOFSA-N
XLogP4.06
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176650857) is (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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]1c1nn3cc(C)c(-c4cnc(C5(N)CC(C)(O)C5)nc4)cc3c12.
What is the InChIKey of (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is BJGXMVFMJGACHP-KFJHAHOFSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-14-11-37-19(7-17(14)15-9-33-26(34-10-15)29(32)12-28(2,39)13-29)23-18-8-20(24(23)35-37)36(3)25(38)16-5-4-6-21(22(16)18)40-27(30)31/h4-7,9-11,18,20,27,39H,8,12-13,32H2,1-3H3/t18-,20-,28?,29?/m1/s1/i3D3.
What are the key properties of (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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 549.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-5-[2-(1-amino-3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-methyl-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[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 176650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).