N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide

C24H34FN5O2 — CID 163254640

IUPACN-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide
SMILESCCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(CC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H34FN5O2/c1-4-29(23(32)19-11-13-20(25)14-12-19)17-9-7-6-8-10-22(31)30(5-2)18-21-15-16-27-24(26-3)28-21/h11-16H,4-10,17-18H2,1-3H3,(H,26,27,28)
InChIKeyKCZVEGTZBGPWTE-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.12
Rot. Bonds13

About N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide

N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide (PubChem CID 163254640) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide
PubChem CID163254640
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC NameN-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide
SMILESCCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(CC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H34FN5O2/c1-4-29(23(32)19-11-13-20(25)14-12-19)17-9-7-6-8-10-22(31)30(5-2)18-21-15-16-27-24(26-3)28-21/h11-16H,4-10,17-18H2,1-3H3,(H,26,27,28)
InChIKeyKCZVEGTZBGPWTE-UHFFFAOYSA-N
XLogP4.12
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide?
The IUPAC name of N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide (CID 163254640) is N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide.
What is the SMILES notation for N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide?
The canonical SMILES for N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide is CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(CC)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide?
The InChIKey is KCZVEGTZBGPWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-4-29(23(32)19-11-13-20(25)14-12-19)17-9-7-6-8-10-22(31)30(5-2)18-21-15-16-27-24(26-3)28-21/h11-16H,4-10,17-18H2,1-3H3,(H,26,27,28).
What are the key properties of N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide?
N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide has a molecular weight of 443.57 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[7-[ethyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]-7-oxoheptyl]-4-fluorobenzamide is sourced from PubChem (CID 163254640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).