(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

C31H31FN6O4S — CID 86344883

IUPAC(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)NCCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C31H31FN6O4S/c1-38-17-20-14-21(6-10-27(20)43(41,42)23-7-8-23)37-31(40)34-12-11-18-3-2-4-19(13-18)28(30(38)39)36-22-5-9-24-25(15-22)26(32)16-35-29(24)33/h2-6,9-10,13-16,23,28,36H,7-8,11-12,17H2,1H3,(H2,33,35)(H2,34,37,40)/t28-/m1/s1
InChIKeyIIPYFHRXZNOHDJ-MUUNZHRXSA-N
MW602.69 g/mol
LogP4.38
Rot. Bonds4

About (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (PubChem CID 86344883) has the molecular formula C31H31FN6O4S and a molecular weight of 602.69 g/mol. Its IUPAC name is (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione.

Molecular Properties

Compound Name(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
PubChem CID86344883
Molecular FormulaC31H31FN6O4S
Molecular Weight602.69 g/mol
Exact Mass602.21
IUPAC Name(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)NCCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C31H31FN6O4S/c1-38-17-20-14-21(6-10-27(20)43(41,42)23-7-8-23)37-31(40)34-12-11-18-3-2-4-19(13-18)28(30(38)39)36-22-5-9-24-25(15-22)26(32)16-35-29(24)33/h2-6,9-10,13-16,23,28,36H,7-8,11-12,17H2,1H3,(H2,33,35)(H2,34,37,40)/t28-/m1/s1
InChIKeyIIPYFHRXZNOHDJ-MUUNZHRXSA-N
XLogP4.38
TPSA146.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The IUPAC name of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (CID 86344883) is (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione.
What is the SMILES notation for (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The canonical SMILES for (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)NCCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O.
What is the InChIKey of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The InChIKey is IIPYFHRXZNOHDJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31FN6O4S/c1-38-17-20-14-21(6-10-27(20)43(41,42)23-7-8-23)37-31(40)34-12-11-18-3-2-4-19(13-18)28(30(38)39)36-22-5-9-24-25(15-22)26(32)16-35-29(24)33/h2-6,9-10,13-16,23,28,36H,7-8,11-12,17H2,1H3,(H2,33,35)(H2,34,37,40)/t28-/m1/s1.
What are the key properties of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione has a molecular weight of 602.69 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is sourced from PubChem (CID 86344883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).