2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol

C28H32F2N6OS — CID 167302454

IUPAC2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
SMILESCSc1ncc(F)c(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(C5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C28H32F2N6OS/c1-27-9-4-10-28(2,15-27)24(30)20(12-27)36(17-6-7-17)22-14-31-25(35-34-22)18-8-5-16(11-21(18)37)23-19(29)13-32-26(33-23)38-3/h5,8,11,13-14,17,20,24,37H,4,6-7,9-10,12,15H2,1-3H3/t20-,24-,27-,28-/m1/s1
InChIKeyDTGZTSOJNDNPAD-GZSOAFARSA-N
MW538.67 g/mol
LogP6.23
Rot. Bonds6

About 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol

2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol (PubChem CID 167302454) has the molecular formula C28H32F2N6OS and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
PubChem CID167302454
Molecular FormulaC28H32F2N6OS
Molecular Weight538.67 g/mol
Exact Mass538.23
IUPAC Name2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
SMILESCSc1ncc(F)c(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(C5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C28H32F2N6OS/c1-27-9-4-10-28(2,15-27)24(30)20(12-27)36(17-6-7-17)22-14-31-25(35-34-22)18-8-5-16(11-21(18)37)23-19(29)13-32-26(33-23)38-3/h5,8,11,13-14,17,20,24,37H,4,6-7,9-10,12,15H2,1-3H3/t20-,24-,27-,28-/m1/s1
InChIKeyDTGZTSOJNDNPAD-GZSOAFARSA-N
XLogP6.23
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol (CID 167302454) is 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol is CSc1ncc(F)c(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(C5)[C@@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The InChIKey is DTGZTSOJNDNPAD-GZSOAFARSA-N. The full InChI is InChI=1S/C28H32F2N6OS/c1-27-9-4-10-28(2,15-27)24(30)20(12-27)36(17-6-7-17)22-14-31-25(35-34-22)18-8-5-16(11-21(18)37)23-19(29)13-32-26(33-23)38-3/h5,8,11,13-14,17,20,24,37H,4,6-7,9-10,12,15H2,1-3H3/t20-,24-,27-,28-/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol has a molecular weight of 538.67 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol is sourced from PubChem (CID 167302454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).