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

C27H31N5O3 — CID 24900509

IUPACN-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccccc1
InChIInChI=1S/C27H31N5O3/c1-19(20-9-5-4-6-10-20)30-26-23-17-24(31-27(23)29-18-28-26)21-12-14-22(15-13-21)35-16-8-3-2-7-11-25(33)32-34/h4-6,9-10,12-15,17-19,34H,2-3,7-8,11,16H2,1H3,(H,32,33)(H2,28,29,30,31)/t19-/m1/s1
InChIKeyFGGNCTXMNLDXQX-LJQANCHMSA-N
MW473.58 g/mol
LogP5.63
Rot. Bonds12

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

N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide (PubChem CID 24900509) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide
PubChem CID24900509
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccccc1
InChIInChI=1S/C27H31N5O3/c1-19(20-9-5-4-6-10-20)30-26-23-17-24(31-27(23)29-18-28-26)21-12-14-22(15-13-21)35-16-8-3-2-7-11-25(33)32-34/h4-6,9-10,12-15,17-19,34H,2-3,7-8,11,16H2,1H3,(H,32,33)(H2,28,29,30,31)/t19-/m1/s1
InChIKeyFGGNCTXMNLDXQX-LJQANCHMSA-N
XLogP5.63
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.63
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-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide?
The IUPAC name of N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide (CID 24900509) is N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide.
What is the SMILES notation for N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide?
The canonical SMILES for N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccccc1.
What is the InChIKey of N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide?
The InChIKey is FGGNCTXMNLDXQX-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-19(20-9-5-4-6-10-20)30-26-23-17-24(31-27(23)29-18-28-26)21-12-14-22(15-13-21)35-16-8-3-2-7-11-25(33)32-34/h4-6,9-10,12-15,17-19,34H,2-3,7-8,11,16H2,1H3,(H,32,33)(H2,28,29,30,31)/t19-/m1/s1.
What are the key properties of N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide?
N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide has a molecular weight of 473.58 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanamide is sourced from PubChem (CID 24900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).