N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

C31H39N7O3 — CID 24900963

IUPACN-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2c1cc(-c1ccc(C(=O)NCCNCCCCCCC(=O)NO)cc1)n2C)c1ccccc1
InChIInChI=1S/C31H39N7O3/c1-22(23-10-6-5-7-11-23)36-29-26-20-27(38(2)30(26)35-21-34-29)24-13-15-25(16-14-24)31(40)33-19-18-32-17-9-4-3-8-12-28(39)37-41/h5-7,10-11,13-16,20-22,32,41H,3-4,8-9,12,17-19H2,1-2H3,(H,33,40)(H,37,39)(H,34,35,36)/t22-/m1/s1
InChIKeyBVGMTOOWGPWDSU-JOCHJYFZSA-N
MW557.70 g/mol
LogP4.58
Rot. Bonds15

About N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 24900963) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID24900963
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC NameN-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2c1cc(-c1ccc(C(=O)NCCNCCCCCCC(=O)NO)cc1)n2C)c1ccccc1
InChIInChI=1S/C31H39N7O3/c1-22(23-10-6-5-7-11-23)36-29-26-20-27(38(2)30(26)35-21-34-29)24-13-15-25(16-14-24)31(40)33-19-18-32-17-9-4-3-8-12-28(39)37-41/h5-7,10-11,13-16,20-22,32,41H,3-4,8-9,12,17-19H2,1-2H3,(H,33,40)(H,37,39)(H,34,35,36)/t22-/m1/s1
InChIKeyBVGMTOOWGPWDSU-JOCHJYFZSA-N
XLogP4.58
TPSA133.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 24900963) is N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is C[C@@H](Nc1ncnc2c1cc(-c1ccc(C(=O)NCCNCCCCCCC(=O)NO)cc1)n2C)c1ccccc1.
What is the InChIKey of N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is BVGMTOOWGPWDSU-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-22(23-10-6-5-7-11-23)36-29-26-20-27(38(2)30(26)35-21-34-29)24-13-15-25(16-14-24)31(40)33-19-18-32-17-9-4-3-8-12-28(39)37-41/h5-7,10-11,13-16,20-22,32,41H,3-4,8-9,12,17-19H2,1-2H3,(H,33,40)(H,37,39)(H,34,35,36)/t22-/m1/s1.
What are the key properties of N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 4.58, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(hydroxyamino)-7-oxoheptyl]amino]ethyl]-4-[7-methyl-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 24900963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).