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

C27H35F2N7O2S — CID 156538115

IUPACN-[2-[(4R)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N)C(F)(F)C4)n3)cc12
InChIInChI=1S/C27H35F2N7O2S/c1-16(2)19-5-6-22(36-13-18(17(36)3)14-39(4,37)38)21-12-32-25(11-20(19)21)33-24-7-9-31-26(34-24)35-10-8-23(30)27(28,29)15-35/h5-7,9,11-12,16-18,23H,8,10,13-15,30H2,1-4H3,(H,31,32,33,34)/t17-,18-,23-/m1/s1
InChIKeyYDXCOBKSQCKTFK-PMAPCBKXSA-N
MW559.69 g/mol
LogP3.93
Rot. Bonds7

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

N-[2-[(4R)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 156538115) has the molecular formula C27H35F2N7O2S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[2-[(4R)-4-amino-3,3-difluoropiperidin-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)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID156538115
Molecular FormulaC27H35F2N7O2S
Molecular Weight559.69 g/mol
Exact Mass559.25
IUPAC NameN-[2-[(4R)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N)C(F)(F)C4)n3)cc12
InChIInChI=1S/C27H35F2N7O2S/c1-16(2)19-5-6-22(36-13-18(17(36)3)14-39(4,37)38)21-12-32-25(11-20(19)21)33-24-7-9-31-26(34-24)35-10-8-23(30)27(28,29)15-35/h5-7,9,11-12,16-18,23H,8,10,13-15,30H2,1-4H3,(H,31,32,33,34)/t17-,18-,23-/m1/s1
InChIKeyYDXCOBKSQCKTFK-PMAPCBKXSA-N
XLogP3.93
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[(4R)-4-amino-3,3-difluoropiperidin-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)-4-amino-3,3-difluoropiperidin-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)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 156538115) is N-[2-[(4R)-4-amino-3,3-difluoropiperidin-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)-4-amino-3,3-difluoropiperidin-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)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N)C(F)(F)C4)n3)cc12.
What is the InChIKey of N-[2-[(4R)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is YDXCOBKSQCKTFK-PMAPCBKXSA-N. The full InChI is InChI=1S/C27H35F2N7O2S/c1-16(2)19-5-6-22(36-13-18(17(36)3)14-39(4,37)38)21-12-32-25(11-20(19)21)33-24-7-9-31-26(34-24)35-10-8-23(30)27(28,29)15-35/h5-7,9,11-12,16-18,23H,8,10,13-15,30H2,1-4H3,(H,31,32,33,34)/t17-,18-,23-/m1/s1.
What are the key properties of N-[2-[(4R)-4-amino-3,3-difluoropiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
N-[2-[(4R)-4-amino-3,3-difluoropiperidin-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 559.69 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-amino-3,3-difluoropiperidin-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 156538115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).