3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol

C24H22ClF2N5O2 — CID 24991424

IUPAC3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(Nc1ncc2cc(/C(=N/O)c3ccccc3Cl)n(-c3c(F)cccc3F)c2n1)C(C)(C)O
InChIInChI=1S/C24H22ClF2N5O2/c1-13(24(2,3)33)29-23-28-12-14-11-19(20(31-34)15-7-4-5-8-16(15)25)32(22(14)30-23)21-17(26)9-6-10-18(21)27/h4-13,33-34H,1-3H3,(H,28,29,30)/b31-20+
InChIKeyHSEBMBXQMRAJRG-AJBULDERSA-N
MW485.92 g/mol
LogP5.15
Rot. Bonds6

About 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol

3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 24991424) has the molecular formula C24H22ClF2N5O2 and a molecular weight of 485.92 g/mol. Its IUPAC name is 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID24991424
Molecular FormulaC24H22ClF2N5O2
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC Name3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(Nc1ncc2cc(/C(=N/O)c3ccccc3Cl)n(-c3c(F)cccc3F)c2n1)C(C)(C)O
InChIInChI=1S/C24H22ClF2N5O2/c1-13(24(2,3)33)29-23-28-12-14-11-19(20(31-34)15-7-4-5-8-16(15)25)32(22(14)30-23)21-17(26)9-6-10-18(21)27/h4-13,33-34H,1-3H3,(H,28,29,30)/b31-20+
InChIKeyHSEBMBXQMRAJRG-AJBULDERSA-N
XLogP5.15
TPSA95.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol (CID 24991424) is 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol is CC(Nc1ncc2cc(/C(=N/O)c3ccccc3Cl)n(-c3c(F)cccc3F)c2n1)C(C)(C)O.
What is the InChIKey of 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is HSEBMBXQMRAJRG-AJBULDERSA-N. The full InChI is InChI=1S/C24H22ClF2N5O2/c1-13(24(2,3)33)29-23-28-12-14-11-19(20(31-34)15-7-4-5-8-16(15)25)32(22(14)30-23)21-17(26)9-6-10-18(21)27/h4-13,33-34H,1-3H3,(H,28,29,30)/b31-20+.
What are the key properties of 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 485.92 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-C-(2-chlorophenyl)-N-hydroxycarbonimidoyl]-7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 24991424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).