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

C32H38N8O4 — CID 164608977

IUPAC[2-[3-amino-4-(4-methylpiperazin-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(C)CC4)c(N)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C32H38N8O4/c1-6-27(41)34-21-8-7-9-23(18-21)44-29-24-12-13-40(20-43-30(42)32(2,3)4)28(24)36-31(37-29)35-22-10-11-26(25(33)19-22)39-16-14-38(5)15-17-39/h6-13,18-19H,1,14-17,20,33H2,2-5H3,(H,34,41)(H,35,36,37)
InChIKeyBSKIDONSSOJYMR-UHFFFAOYSA-N
MW598.71 g/mol
LogP4.97
Rot. Bonds9

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

[2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 164608977) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is [2-[3-amino-4-(4-methylpiperazin-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-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID164608977
Molecular FormulaC32H38N8O4
Molecular Weight598.71 g/mol
Exact Mass598.30
IUPAC Name[2-[3-amino-4-(4-methylpiperazin-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(C)CC4)c(N)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C32H38N8O4/c1-6-27(41)34-21-8-7-9-23(18-21)44-29-24-12-13-40(20-43-30(42)32(2,3)4)28(24)36-31(37-29)35-22-10-11-26(25(33)19-22)39-16-14-38(5)15-17-39/h6-13,18-19H,1,14-17,20,33H2,2-5H3,(H,34,41)(H,35,36,37)
InChIKeyBSKIDONSSOJYMR-UHFFFAOYSA-N
XLogP4.97
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-4-(4-methylpiperazin-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-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 164608977) is [2-[3-amino-4-(4-methylpiperazin-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-amino-4-(4-methylpiperazin-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-amino-4-(4-methylpiperazin-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(C)CC4)c(N)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1.
What is the InChIKey of [2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BSKIDONSSOJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-6-27(41)34-21-8-7-9-23(18-21)44-29-24-12-13-40(20-43-30(42)32(2,3)4)28(24)36-31(37-29)35-22-10-11-26(25(33)19-22)39-16-14-38(5)15-17-39/h6-13,18-19H,1,14-17,20,33H2,2-5H3,(H,34,41)(H,35,36,37).
What are the key properties of [2-[3-amino-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[3-amino-4-(4-methylpiperazin-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 598.71 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-amino-4-(4-methylpiperazin-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 164608977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).