6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide

C26H30N6O2 — CID 143645364

IUPAC6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide
SMILESO=C(CCCCCNCc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1)NO
InChIInChI=1S/C26H30N6O2/c33-24(32-34)9-5-2-6-14-27-16-20-10-12-21(13-11-20)23-15-22-25(29-18-30-26(22)31-23)28-17-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,15,18,27,34H,2,5-6,9,14,16-17H2,(H,32,33)(H2,28,29,30,31)
InChIKeySCOPVEKTFNYHAU-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.39
Rot. Bonds12

About 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide

6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide (PubChem CID 143645364) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide
PubChem CID143645364
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide
SMILESO=C(CCCCCNCc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1)NO
InChIInChI=1S/C26H30N6O2/c33-24(32-34)9-5-2-6-14-27-16-20-10-12-21(13-11-20)23-15-22-25(29-18-30-26(22)31-23)28-17-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,15,18,27,34H,2,5-6,9,14,16-17H2,(H,32,33)(H2,28,29,30,31)
InChIKeySCOPVEKTFNYHAU-UHFFFAOYSA-N
XLogP4.39
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide (CID 143645364) is 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide is O=C(CCCCCNCc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1)NO.
What is the InChIKey of 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide?
The InChIKey is SCOPVEKTFNYHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c33-24(32-34)9-5-2-6-14-27-16-20-10-12-21(13-11-20)23-15-22-25(29-18-30-26(22)31-23)28-17-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,15,18,27,34H,2,5-6,9,14,16-17H2,(H,32,33)(H2,28,29,30,31).
What are the key properties of 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide?
6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide has a molecular weight of 458.57 g/mol, XLogP of 4.39, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 143645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).