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

C32H36N8O6 — CID 164625392

IUPAC[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-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+](=O)[O-])c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C32H36N8O6/c1-6-27(41)33-21-8-7-9-23(18-21)46-29-24-12-13-39(20-45-30(42)32(2,3)4)28(24)35-31(36-29)34-22-10-11-25(26(19-22)40(43)44)38-16-14-37(5)15-17-38/h6-13,18-19H,1,14-17,20H2,2-5H3,(H,33,41)(H,34,35,36)
InChIKeySGYUQRYZKPOEIF-UHFFFAOYSA-N
MW628.69 g/mol
LogP5.30
Rot. Bonds10

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

[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 164625392) has the molecular formula C32H36N8O6 and a molecular weight of 628.69 g/mol. Its IUPAC name is [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID164625392
Molecular FormulaC32H36N8O6
Molecular Weight628.69 g/mol
Exact Mass628.28
IUPAC Name[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-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+](=O)[O-])c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C32H36N8O6/c1-6-27(41)33-21-8-7-9-23(18-21)46-29-24-12-13-39(20-45-30(42)32(2,3)4)28(24)35-31(36-29)34-22-10-11-25(26(19-22)40(43)44)38-16-14-37(5)15-17-38/h6-13,18-19H,1,14-17,20H2,2-5H3,(H,33,41)(H,34,35,36)
InChIKeySGYUQRYZKPOEIF-UHFFFAOYSA-N
XLogP5.30
TPSA156.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 164625392) is [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-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+](=O)[O-])c3)nc3c2ccn3COC(=O)C(C)(C)C)c1.
What is the InChIKey of [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SGYUQRYZKPOEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O6/c1-6-27(41)33-21-8-7-9-23(18-21)46-29-24-12-13-39(20-45-30(42)32(2,3)4)28(24)35-31(36-29)34-22-10-11-25(26(19-22)40(43)44)38-16-14-37(5)15-17-38/h6-13,18-19H,1,14-17,20H2,2-5H3,(H,33,41)(H,34,35,36).
What are the key properties of [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 628.69 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164625392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).