(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C31H33F3N8O2 — CID 90162879

IUPAC(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCc1c(-c2ccc(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C31H33F3N8O2/c1-19-27(20-5-9-24(10-6-20)44-39-25-16-21(11-13-36-25)31(32,33)34)28-29(35)37-18-38-30(28)42(19)23-12-15-41(17-23)26(43)4-3-14-40(2)22-7-8-22/h3-6,9-11,13,16,18,22-23H,7-8,12,14-15,17H2,1-2H3,(H,36,39)(H2,35,37,38)/b4-3+/t23-/m1/s1
InChIKeySWJBSKYZSORVHY-OSFWOZTASA-N
MW606.65 g/mol
LogP5.23
Rot. Bonds9

About (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 90162879) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID90162879
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCc1c(-c2ccc(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
InChIInChI=1S/C31H33F3N8O2/c1-19-27(20-5-9-24(10-6-20)44-39-25-16-21(11-13-36-25)31(32,33)34)28-29(35)37-18-38-30(28)42(19)23-12-15-41(17-23)26(43)4-3-14-40(2)22-7-8-22/h3-6,9-11,13,16,18,22-23H,7-8,12,14-15,17H2,1-2H3,(H,36,39)(H2,35,37,38)/b4-3+/t23-/m1/s1
InChIKeySWJBSKYZSORVHY-OSFWOZTASA-N
XLogP5.23
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 90162879) is (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is Cc1c(-c2ccc(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is SWJBSKYZSORVHY-OSFWOZTASA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-19-27(20-5-9-24(10-6-20)44-39-25-16-21(11-13-36-25)31(32,33)34)28-29(35)37-18-38-30(28)42(19)23-12-15-41(17-23)26(43)4-3-14-40(2)22-7-8-22/h3-6,9-11,13,16,18,22-23H,7-8,12,14-15,17H2,1-2H3,(H,36,39)(H2,35,37,38)/b4-3+/t23-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 606.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 90162879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).