6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide

C29H37N7O2 — CID 24901022

IUPAC6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide
SMILESC[C@@H](Nc1ncnc2c1cc(-c1ccc(CNCCN)cc1)n2CCCCCC(=O)NO)c1ccccc1
InChIInChI=1S/C29H37N7O2/c1-21(23-8-4-2-5-9-23)34-28-25-18-26(24-13-11-22(12-14-24)19-31-16-15-30)36(29(25)33-20-32-28)17-7-3-6-10-27(37)35-38/h2,4-5,8-9,11-14,18,20-21,31,38H,3,6-7,10,15-17,19,30H2,1H3,(H,35,37)(H,32,33,34)/t21-/m1/s1
InChIKeyHLODHAJQUHKYBO-OAQYLSRUSA-N
MW515.66 g/mol
LogP4.39
Rot. Bonds14

About 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide

6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide (PubChem CID 24901022) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide
PubChem CID24901022
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Name6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide
SMILESC[C@@H](Nc1ncnc2c1cc(-c1ccc(CNCCN)cc1)n2CCCCCC(=O)NO)c1ccccc1
InChIInChI=1S/C29H37N7O2/c1-21(23-8-4-2-5-9-23)34-28-25-18-26(24-13-11-22(12-14-24)19-31-16-15-30)36(29(25)33-20-32-28)17-7-3-6-10-27(37)35-38/h2,4-5,8-9,11-14,18,20-21,31,38H,3,6-7,10,15-17,19,30H2,1H3,(H,35,37)(H,32,33,34)/t21-/m1/s1
InChIKeyHLODHAJQUHKYBO-OAQYLSRUSA-N
XLogP4.39
TPSA130.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.39
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 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide (CID 24901022) is 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide is C[C@@H](Nc1ncnc2c1cc(-c1ccc(CNCCN)cc1)n2CCCCCC(=O)NO)c1ccccc1.
What is the InChIKey of 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide?
The InChIKey is HLODHAJQUHKYBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-21(23-8-4-2-5-9-23)34-28-25-18-26(24-13-11-22(12-14-24)19-31-16-15-30)36(29(25)33-20-32-28)17-7-3-6-10-27(37)35-38/h2,4-5,8-9,11-14,18,20-21,31,38H,3,6-7,10,15-17,19,30H2,1H3,(H,35,37)(H,32,33,34)/t21-/m1/s1.
What are the key properties of 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide?
6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide has a molecular weight of 515.66 g/mol, XLogP of 4.39, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[(2-aminoethylamino)methyl]phenyl]-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 24901022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).