N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C26H26N8O4 — CID 164611139

IUPACN-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIInChI=1S/C26H26N8O4/c1-3-23(35)28-17-5-4-6-19(15-17)38-25-20-9-10-27-24(20)30-26(31-25)29-18-7-8-21(22(16-18)34(36)37)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,35)(H2,27,29,30,31)
InChIKeyOQKZCHBURWTIEB-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.28
Rot. Bonds8

About N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 164611139) has the molecular formula C26H26N8O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID164611139
Molecular FormulaC26H26N8O4
Molecular Weight514.55 g/mol
Exact Mass514.21
IUPAC NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIInChI=1S/C26H26N8O4/c1-3-23(35)28-17-5-4-6-19(15-17)38-25-20-9-10-27-24(20)30-26(31-25)29-18-7-8-21(22(16-18)34(36)37)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,35)(H2,27,29,30,31)
InChIKeyOQKZCHBURWTIEB-UHFFFAOYSA-N
XLogP4.28
TPSA141.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 164611139) is N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is OQKZCHBURWTIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O4/c1-3-23(35)28-17-5-4-6-19(15-17)38-25-20-9-10-27-24(20)30-26(31-25)29-18-7-8-21(22(16-18)34(36)37)33-13-11-32(2)12-14-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,35)(H2,27,29,30,31).
What are the key properties of N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 514.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-methylpiperazin-1-yl)-3-nitroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 164611139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).