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

C28H37F2N7O2S — CID 156550654

IUPACN-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCN[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC1(F)F
InChIInChI=1S/C28H37F2N7O2S/c1-17(2)20-6-7-23(37-14-19(18(37)3)15-40(5,38)39)22-13-33-26(12-21(20)22)34-25-8-10-32-27(35-25)36-11-9-24(31-4)28(29,30)16-36/h6-8,10,12-13,17-19,24,31H,9,11,14-16H2,1-5H3,(H,32,33,34,35)/t18-,19-,24-/m1/s1
InChIKeyVBJZYFBLFGPCEE-KHCICDEESA-N
MW573.71 g/mol
LogP4.19
Rot. Bonds8

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

N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 156550654) has the molecular formula C28H37F2N7O2S and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID156550654
Molecular FormulaC28H37F2N7O2S
Molecular Weight573.71 g/mol
Exact Mass573.27
IUPAC NameN-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCN[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC1(F)F
InChIInChI=1S/C28H37F2N7O2S/c1-17(2)20-6-7-23(37-14-19(18(37)3)15-40(5,38)39)22-13-33-26(12-21(20)22)34-25-8-10-32-27(35-25)36-11-9-24(31-4)28(29,30)16-36/h6-8,10,12-13,17-19,24,31H,9,11,14-16H2,1-5H3,(H,32,33,34,35)/t18-,19-,24-/m1/s1
InChIKeyVBJZYFBLFGPCEE-KHCICDEESA-N
XLogP4.19
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 156550654) is N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CN[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC1(F)F.
What is the InChIKey of N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is VBJZYFBLFGPCEE-KHCICDEESA-N. The full InChI is InChI=1S/C28H37F2N7O2S/c1-17(2)20-6-7-23(37-14-19(18(37)3)15-40(5,38)39)22-13-33-26(12-21(20)22)34-25-8-10-32-27(35-25)36-11-9-24(31-4)28(29,30)16-36/h6-8,10,12-13,17-19,24,31H,9,11,14-16H2,1-5H3,(H,32,33,34,35)/t18-,19-,24-/m1/s1.
What are the key properties of N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 573.71 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-3,3-difluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 156550654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).