N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide

C26H29N5O3 — CID 24900508

IUPACN-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCC(=O)NO)cc3)cc12)c1ccccc1
InChIInChI=1S/C26H29N5O3/c1-18(19-8-4-2-5-9-19)29-25-22-16-23(30-26(22)28-17-27-25)20-11-13-21(14-12-20)34-15-7-3-6-10-24(32)31-33/h2,4-5,8-9,11-14,16-18,33H,3,6-7,10,15H2,1H3,(H,31,32)(H2,27,28,29,30)/t18-/m1/s1
InChIKeyCHPHUBQIYFZCCX-GOSISDBHSA-N
MW459.55 g/mol
LogP5.24
Rot. Bonds11

About N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide

N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide (PubChem CID 24900508) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide.

Molecular Properties

Compound NameN-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide
PubChem CID24900508
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCC(=O)NO)cc3)cc12)c1ccccc1
InChIInChI=1S/C26H29N5O3/c1-18(19-8-4-2-5-9-19)29-25-22-16-23(30-26(22)28-17-27-25)20-11-13-21(14-12-20)34-15-7-3-6-10-24(32)31-33/h2,4-5,8-9,11-14,16-18,33H,3,6-7,10,15H2,1H3,(H,31,32)(H2,27,28,29,30)/t18-/m1/s1
InChIKeyCHPHUBQIYFZCCX-GOSISDBHSA-N
XLogP5.24
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.24
H-Bond Donors ≤ 54
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 N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide?
The IUPAC name of N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide (CID 24900508) is N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide.
What is the SMILES notation for N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide?
The canonical SMILES for N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCC(=O)NO)cc3)cc12)c1ccccc1.
What is the InChIKey of N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide?
The InChIKey is CHPHUBQIYFZCCX-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18(19-8-4-2-5-9-19)29-25-22-16-23(30-26(22)28-17-27-25)20-11-13-21(14-12-20)34-15-7-3-6-10-24(32)31-33/h2,4-5,8-9,11-14,16-18,33H,3,6-7,10,15H2,1H3,(H,31,32)(H2,27,28,29,30)/t18-/m1/s1.
What are the key properties of N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide?
N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide has a molecular weight of 459.55 g/mol, XLogP of 5.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]hexanamide is sourced from PubChem (CID 24900508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).