N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene

C32H41ClFN7O2 — CID 145398142

IUPACN'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
SMILESC=C.COC/C(N)=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H37ClFN7O2.C2H4/c1-19(33)5-3-6-21-13-24(28(32)25(31)14-21)26-15-22-17-39(30(40)38-29(22)37-26)23-9-7-20(8-10-23)16-35-11-4-12-36-27(34)18-41-2;1-2/h7-10,13-15,17,19,35H,3-6,11-12,16,18,33H2,1-2H3,(H2,34,36)(H,37,38,40);1-2H2
InChIKeyQCKDLXWRCSDPOX-UHFFFAOYSA-N
MW610.18 g/mol
LogP5.13
Rot. Bonds14

About N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene

N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene (PubChem CID 145398142) has the molecular formula C32H41ClFN7O2 and a molecular weight of 610.18 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene.

Molecular Properties

Compound NameN'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
PubChem CID145398142
Molecular FormulaC32H41ClFN7O2
Molecular Weight610.18 g/mol
Exact Mass609.30
IUPAC NameN'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene
SMILESC=C.COC/C(N)=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H37ClFN7O2.C2H4/c1-19(33)5-3-6-21-13-24(28(32)25(31)14-21)26-15-22-17-39(30(40)38-29(22)37-26)23-9-7-20(8-10-23)16-35-11-4-12-36-27(34)18-41-2;1-2/h7-10,13-15,17,19,35H,3-6,11-12,16,18,33H2,1-2H3,(H2,34,36)(H,37,38,40);1-2H2
InChIKeyQCKDLXWRCSDPOX-UHFFFAOYSA-N
XLogP5.13
TPSA136.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene?
The IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene (CID 145398142) is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene.
What is the SMILES notation for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene?
The canonical SMILES for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene is C=C.COC/C(N)=N\CCCNCc1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene?
The InChIKey is QCKDLXWRCSDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O2.C2H4/c1-19(33)5-3-6-21-13-24(28(32)25(31)14-21)26-15-22-17-39(30(40)38-29(22)37-26)23-9-7-20(8-10-23)16-35-11-4-12-36-27(34)18-41-2;1-2/h7-10,13-15,17,19,35H,3-6,11-12,16,18,33H2,1-2H3,(H2,34,36)(H,37,38,40);1-2H2.
What are the key properties of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene?
N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene has a molecular weight of 610.18 g/mol, XLogP of 5.13, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-methoxyethanimidamide;ethene is sourced from PubChem (CID 145398142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).