7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C18H16ClF4N5O3S — CID 118615548

IUPAC7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(N2CCO[C@H](C(F)(F)F)C2)c2[nH]c(N)c(S(=O)(=O)c3ccc(Cl)cc3F)c2n1
InChIInChI=1S/C18H16ClF4N5O3S/c1-8-25-13-14(17(26-8)28-4-5-31-12(7-28)18(21,22)23)27-16(24)15(13)32(29,30)11-3-2-9(19)6-10(11)20/h2-3,6,12,27H,4-5,7,24H2,1H3/t12-/m0/s1
InChIKeyPYTJUWVZOWTLEX-LBPRGKRZSA-N
MW493.87 g/mol
LogP3.24
Rot. Bonds3

About 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118615548) has the molecular formula C18H16ClF4N5O3S and a molecular weight of 493.87 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118615548
Molecular FormulaC18H16ClF4N5O3S
Molecular Weight493.87 g/mol
Exact Mass493.06
IUPAC Name7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(N2CCO[C@H](C(F)(F)F)C2)c2[nH]c(N)c(S(=O)(=O)c3ccc(Cl)cc3F)c2n1
InChIInChI=1S/C18H16ClF4N5O3S/c1-8-25-13-14(17(26-8)28-4-5-31-12(7-28)18(21,22)23)27-16(24)15(13)32(29,30)11-3-2-9(19)6-10(11)20/h2-3,6,12,27H,4-5,7,24H2,1H3/t12-/m0/s1
InChIKeyPYTJUWVZOWTLEX-LBPRGKRZSA-N
XLogP3.24
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118615548) is 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Cc1nc(N2CCO[C@H](C(F)(F)F)C2)c2[nH]c(N)c(S(=O)(=O)c3ccc(Cl)cc3F)c2n1.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is PYTJUWVZOWTLEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClF4N5O3S/c1-8-25-13-14(17(26-8)28-4-5-31-12(7-28)18(21,22)23)27-16(24)15(13)32(29,30)11-3-2-9(19)6-10(11)20/h2-3,6,12,27H,4-5,7,24H2,1H3/t12-/m0/s1.
What are the key properties of 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 493.87 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118615548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).