N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide

C36H48N8O4S — CID 166465462

IUPACN-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(C)(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(N5CC[C@H]6C[C@@H]5CO6)CC4)n3)cc12
InChIInChI=1S/C36H48N8O4S/c1-6-34(45)41-36(3,4)30-7-8-31(44-20-24(23(44)2)22-49(5,46)47)29-19-38-33(18-28(29)30)39-32-9-13-37-35(40-32)42-14-10-25(11-15-42)43-16-12-27-17-26(43)21-48-27/h6-9,13,18-19,23-27H,1,10-12,14-17,20-22H2,2-5H3,(H,41,45)(H,37,38,39,40)/t23-,24-,26-,27+/m1/s1
InChIKeyTZYQYFULBWETKH-RSQMYVMBSA-N
MW688.90 g/mol
LogP4.01
Rot. Bonds10

About N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide

N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide (PubChem CID 166465462) has the molecular formula C36H48N8O4S and a molecular weight of 688.90 g/mol. Its IUPAC name is N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide
PubChem CID166465462
Molecular FormulaC36H48N8O4S
Molecular Weight688.90 g/mol
Exact Mass688.35
IUPAC NameN-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(C)(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(N5CC[C@H]6C[C@@H]5CO6)CC4)n3)cc12
InChIInChI=1S/C36H48N8O4S/c1-6-34(45)41-36(3,4)30-7-8-31(44-20-24(23(44)2)22-49(5,46)47)29-19-38-33(18-28(29)30)39-32-9-13-37-35(40-32)42-14-10-25(11-15-42)43-16-12-27-17-26(43)21-48-27/h6-9,13,18-19,23-27H,1,10-12,14-17,20-22H2,2-5H3,(H,41,45)(H,37,38,39,40)/t23-,24-,26-,27+/m1/s1
InChIKeyTZYQYFULBWETKH-RSQMYVMBSA-N
XLogP4.01
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide?
The IUPAC name of N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide (CID 166465462) is N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide?
The canonical SMILES for N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide is C=CC(=O)NC(C)(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(N5CC[C@H]6C[C@@H]5CO6)CC4)n3)cc12.
What is the InChIKey of N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide?
The InChIKey is TZYQYFULBWETKH-RSQMYVMBSA-N. The full InChI is InChI=1S/C36H48N8O4S/c1-6-34(45)41-36(3,4)30-7-8-31(44-20-24(23(44)2)22-49(5,46)47)29-19-38-33(18-28(29)30)39-32-9-13-37-35(40-32)42-14-10-25(11-15-42)43-16-12-27-17-26(43)21-48-27/h6-9,13,18-19,23-27H,1,10-12,14-17,20-22H2,2-5H3,(H,41,45)(H,37,38,39,40)/t23-,24-,26-,27+/m1/s1.
What are the key properties of N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide?
N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide has a molecular weight of 688.90 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-[[2-[4-[(1R,5S)-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]piperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]propan-2-yl]prop-2-enamide is sourced from PubChem (CID 166465462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).