[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C34H40FN7O4 — CID 118067206

IUPAC[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)c(F)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C34H40FN7O4/c1-6-14-40-16-18-41(19-17-40)28-12-11-24(21-27(28)35)37-33-38-30-26(13-15-42(30)22-45-32(44)34(3,4)5)31(39-33)46-25-10-8-9-23(20-25)36-29(43)7-2/h7-13,15,20-21H,2,6,14,16-19,22H2,1,3-5H3,(H,36,43)(H,37,38,39)
InChIKeyIWHBDOKURLEDEE-UHFFFAOYSA-N
MW629.74 g/mol
LogP6.31
Rot. Bonds11

About [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118067206) has the molecular formula C34H40FN7O4 and a molecular weight of 629.74 g/mol. Its IUPAC name is [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID118067206
Molecular FormulaC34H40FN7O4
Molecular Weight629.74 g/mol
Exact Mass629.31
IUPAC Name[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)c(F)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C34H40FN7O4/c1-6-14-40-16-18-41(19-17-40)28-12-11-24(21-27(28)35)37-33-38-30-26(13-15-42(30)22-45-32(44)34(3,4)5)31(39-33)46-25-10-8-9-23(20-25)36-29(43)7-2/h7-13,15,20-21H,2,6,14,16-19,22H2,1,3-5H3,(H,36,43)(H,37,38,39)
InChIKeyIWHBDOKURLEDEE-UHFFFAOYSA-N
XLogP6.31
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 118067206) is [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)c(F)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1.
What is the InChIKey of [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IWHBDOKURLEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN7O4/c1-6-14-40-16-18-41(19-17-40)28-12-11-24(21-27(28)35)37-33-38-30-26(13-15-42(30)22-45-32(44)34(3,4)5)31(39-33)46-25-10-8-9-23(20-25)36-29(43)7-2/h7-13,15,20-21H,2,6,14,16-19,22H2,1,3-5H3,(H,36,43)(H,37,38,39).
What are the key properties of [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 629.74 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-(4-propylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118067206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).