N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide

C32H41N7O4S — CID 166466016

IUPACN-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc2c1C(C)C
InChIInChI=1S/C32H41N7O4S/c1-7-8-30(40)35-26-16-27(39-18-22(21(39)4)19-44(6,41)42)25-17-34-29(15-24(25)31(26)20(2)3)36-28-9-12-33-32(37-28)38-13-10-23(43-5)11-14-38/h9,12,15-17,20-23H,10-11,13-14,18-19H2,1-6H3,(H,35,40)(H,33,34,36,37)/t21-,22-/m1/s1
InChIKeyFLEZXJZNXDSZMQ-FGZHOGPDSA-N
MW619.79 g/mol
LogP4.34
Rot. Bonds9

About N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide

N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide (PubChem CID 166466016) has the molecular formula C32H41N7O4S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide
PubChem CID166466016
Molecular FormulaC32H41N7O4S
Molecular Weight619.79 g/mol
Exact Mass619.29
IUPAC NameN-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc2c1C(C)C
InChIInChI=1S/C32H41N7O4S/c1-7-8-30(40)35-26-16-27(39-18-22(21(39)4)19-44(6,41)42)25-17-34-29(15-24(25)31(26)20(2)3)36-28-9-12-33-32(37-28)38-13-10-23(43-5)11-14-38/h9,12,15-17,20-23H,10-11,13-14,18-19H2,1-6H3,(H,35,40)(H,33,34,36,37)/t21-,22-/m1/s1
InChIKeyFLEZXJZNXDSZMQ-FGZHOGPDSA-N
XLogP4.34
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.79
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide?
The IUPAC name of N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide (CID 166466016) is N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide.
What is the SMILES notation for N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide?
The canonical SMILES for N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide is CC#CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc2c1C(C)C.
What is the InChIKey of N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide?
The InChIKey is FLEZXJZNXDSZMQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C32H41N7O4S/c1-7-8-30(40)35-26-16-27(39-18-22(21(39)4)19-44(6,41)42)25-17-34-29(15-24(25)31(26)20(2)3)36-28-9-12-33-32(37-28)38-13-10-23(43-5)11-14-38/h9,12,15-17,20-23H,10-11,13-14,18-19H2,1-6H3,(H,35,40)(H,33,34,36,37)/t21-,22-/m1/s1.
What are the key properties of N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide?
N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide has a molecular weight of 619.79 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]but-2-ynamide is sourced from PubChem (CID 166466016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).