1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid

C21H23ClF3N7O3S — CID 162320811

IUPAC1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4c(c3)OCCN4C)nc(N3CC(N)C3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22ClN7OS.C2HF3O2/c1-3-12-15(20)14-16(23-12)24-19(25-18(14)27-8-10(21)9-27)29-11-6-13-17(22-7-11)26(2)4-5-28-13;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9,21H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyPMZQYOQMPZROIJ-UHFFFAOYSA-N
MW545.98 g/mol
LogP3.33
Rot. Bonds4

About 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid

1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 162320811) has the molecular formula C21H23ClF3N7O3S and a molecular weight of 545.98 g/mol. Its IUPAC name is 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID162320811
Molecular FormulaC21H23ClF3N7O3S
Molecular Weight545.98 g/mol
Exact Mass545.12
IUPAC Name1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4c(c3)OCCN4C)nc(N3CC(N)C3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22ClN7OS.C2HF3O2/c1-3-12-15(20)14-16(23-12)24-19(25-18(14)27-8-10(21)9-27)29-11-6-13-17(22-7-11)26(2)4-5-28-13;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9,21H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyPMZQYOQMPZROIJ-UHFFFAOYSA-N
XLogP3.33
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid (CID 162320811) is 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4c(c3)OCCN4C)nc(N3CC(N)C3)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PMZQYOQMPZROIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7OS.C2HF3O2/c1-3-12-15(20)14-16(23-12)24-19(25-18(14)27-8-10(21)9-27)29-11-6-13-17(22-7-11)26(2)4-5-28-13;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9,21H2,1-2H3,(H,23,24,25);(H,6,7).
What are the key properties of 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid?
1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 545.98 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-ethyl-2-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162320811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).