1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one

C34H43N7O4S — CID 166465883

IUPAC1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC[C@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H]5COC[C@H]54)n3)cc12
InChIInChI=1S/C34H43N7O4S/c1-4-33(42)39-14-7-5-6-8-28(39)25-9-10-29(41-18-24(22(41)2)21-46(3,43)44)27-17-36-32(16-26(25)27)37-31-11-13-35-34(38-31)40-15-12-23-19-45-20-30(23)40/h4,9-11,13,16-17,22-24,28,30H,1,5-8,12,14-15,18-21H2,2-3H3,(H,35,36,37,38)/t22-,23+,24-,28+,30-/m1/s1
InChIKeyXFMHYAYBHDTPJF-FTJLUALLSA-N
MW645.83 g/mol
LogP4.49
Rot. Bonds8

About 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one (PubChem CID 166465883) has the molecular formula C34H43N7O4S and a molecular weight of 645.83 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
PubChem CID166465883
Molecular FormulaC34H43N7O4S
Molecular Weight645.83 g/mol
Exact Mass645.31
IUPAC Name1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC[C@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H]5COC[C@H]54)n3)cc12
InChIInChI=1S/C34H43N7O4S/c1-4-33(42)39-14-7-5-6-8-28(39)25-9-10-29(41-18-24(22(41)2)21-46(3,43)44)27-17-36-32(16-26(25)27)37-31-11-13-35-34(38-31)40-15-12-23-19-45-20-30(23)40/h4,9-11,13,16-17,22-24,28,30H,1,5-8,12,14-15,18-21H2,2-3H3,(H,35,36,37,38)/t22-,23+,24-,28+,30-/m1/s1
InChIKeyXFMHYAYBHDTPJF-FTJLUALLSA-N
XLogP4.49
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.83
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one (CID 166465883) is 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC[C@H]1c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H]5COC[C@H]54)n3)cc12.
What is the InChIKey of 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?
The InChIKey is XFMHYAYBHDTPJF-FTJLUALLSA-N. The full InChI is InChI=1S/C34H43N7O4S/c1-4-33(42)39-14-7-5-6-8-28(39)25-9-10-29(41-18-24(22(41)2)21-46(3,43)44)27-17-36-32(16-26(25)27)37-31-11-13-35-34(38-31)40-15-12-23-19-45-20-30(23)40/h4,9-11,13,16-17,22-24,28,30H,1,5-8,12,14-15,18-21H2,2-3H3,(H,35,36,37,38)/t22-,23+,24-,28+,30-/m1/s1.
What are the key properties of 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?
1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one has a molecular weight of 645.83 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-[[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).