N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C27H34F2N6O3S — CID 172773977

IUPACN-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILES[2H]C([2H])([2H])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC1(F)F
InChIInChI=1S/C27H34F2N6O3S/c1-17(2)19-5-6-22(35-13-18(14-35)15-39(4,36)37)21-12-31-25(11-20(19)21)32-24-7-9-30-26(33-24)34-10-8-23(38-3)27(28,29)16-34/h5-7,9,11-12,17-18,23H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t23-/m1/s1/i3D3
InChIKeyNIKJUJUBFYKICZ-COYBKFLWSA-N
MW563.69 g/mol
LogP4.23
Rot. Bonds9

About N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 172773977) has the molecular formula C27H34F2N6O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID172773977
Molecular FormulaC27H34F2N6O3S
Molecular Weight563.69 g/mol
Exact Mass563.26
IUPAC NameN-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILES[2H]C([2H])([2H])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC1(F)F
InChIInChI=1S/C27H34F2N6O3S/c1-17(2)19-5-6-22(35-13-18(14-35)15-39(4,36)37)21-12-31-25(11-20(19)21)32-24-7-9-30-26(33-24)34-10-8-23(38-3)27(28,29)16-34/h5-7,9,11-12,17-18,23H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t23-/m1/s1/i3D3
InChIKeyNIKJUJUBFYKICZ-COYBKFLWSA-N
XLogP4.23
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 172773977) is N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is [2H]C([2H])([2H])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC1(F)F.
What is the InChIKey of N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is NIKJUJUBFYKICZ-COYBKFLWSA-N. The full InChI is InChI=1S/C27H34F2N6O3S/c1-17(2)19-5-6-22(35-13-18(14-35)15-39(4,36)37)21-12-31-25(11-20(19)21)32-24-7-9-30-26(33-24)34-10-8-23(38-3)27(28,29)16-34/h5-7,9,11-12,17-18,23H,8,10,13-16H2,1-4H3,(H,30,31,32,33)/t23-/m1/s1/i3D3.
What are the key properties of N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 563.69 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-3,3-difluoro-4-(trideuteriomethoxy)piperidin-1-yl]pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 172773977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).