3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide

C28H29F4N5O4 — CID 59453292

IUPAC3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide
SMILESCc1cc(Nc2ncnc3ccn(CCNC(=O)CC(C)(C)O)c23)ccc1Oc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C28H29F4N5O4/c1-17-13-18(7-8-22(17)40-19-5-4-6-20(14-19)41-28(31,32)26(29)30)36-25-24-21(34-16-35-25)9-11-37(24)12-10-33-23(38)15-27(2,3)39/h4-9,11,13-14,16,26,39H,10,12,15H2,1-3H3,(H,33,38)(H,34,35,36)
InChIKeyRNVBCBPNTWJVFG-UHFFFAOYSA-N
MW575.56 g/mol
LogP5.79
Rot. Bonds12

About 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide

3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide (PubChem CID 59453292) has the molecular formula C28H29F4N5O4 and a molecular weight of 575.56 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide
PubChem CID59453292
Molecular FormulaC28H29F4N5O4
Molecular Weight575.56 g/mol
Exact Mass575.22
IUPAC Name3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide
SMILESCc1cc(Nc2ncnc3ccn(CCNC(=O)CC(C)(C)O)c23)ccc1Oc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C28H29F4N5O4/c1-17-13-18(7-8-22(17)40-19-5-4-6-20(14-19)41-28(31,32)26(29)30)36-25-24-21(34-16-35-25)9-11-37(24)12-10-33-23(38)15-27(2,3)39/h4-9,11,13-14,16,26,39H,10,12,15H2,1-3H3,(H,33,38)(H,34,35,36)
InChIKeyRNVBCBPNTWJVFG-UHFFFAOYSA-N
XLogP5.79
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide?
The IUPAC name of 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide (CID 59453292) is 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide.
What is the SMILES notation for 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide?
The canonical SMILES for 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide is Cc1cc(Nc2ncnc3ccn(CCNC(=O)CC(C)(C)O)c23)ccc1Oc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide?
The InChIKey is RNVBCBPNTWJVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O4/c1-17-13-18(7-8-22(17)40-19-5-4-6-20(14-19)41-28(31,32)26(29)30)36-25-24-21(34-16-35-25)9-11-37(24)12-10-33-23(38)15-27(2,3)39/h4-9,11,13-14,16,26,39H,10,12,15H2,1-3H3,(H,33,38)(H,34,35,36).
What are the key properties of 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide?
3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide has a molecular weight of 575.56 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide is sourced from PubChem (CID 59453292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).