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

C23H23N5O3 — CID 24900445

IUPACN-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCC(=O)NO)cc3)cc12)c1ccccc1
InChIInChI=1S/C23H23N5O3/c1-15(16-5-3-2-4-6-16)26-22-19-13-20(27-23(19)25-14-24-22)17-7-9-18(10-8-17)31-12-11-21(29)28-30/h2-10,13-15,30H,11-12H2,1H3,(H,28,29)(H2,24,25,26,27)/t15-/m1/s1
InChIKeyNYPJPSOFLVNSQM-OAHLLOKOSA-N
MW417.47 g/mol
LogP4.07
Rot. Bonds8

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

N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide (PubChem CID 24900445) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide.

Molecular Properties

Compound NameN-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide
PubChem CID24900445
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCC(=O)NO)cc3)cc12)c1ccccc1
InChIInChI=1S/C23H23N5O3/c1-15(16-5-3-2-4-6-16)26-22-19-13-20(27-23(19)25-14-24-22)17-7-9-18(10-8-17)31-12-11-21(29)28-30/h2-10,13-15,30H,11-12H2,1H3,(H,28,29)(H2,24,25,26,27)/t15-/m1/s1
InChIKeyNYPJPSOFLVNSQM-OAHLLOKOSA-N
XLogP4.07
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide?
The IUPAC name of N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide (CID 24900445) is N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide.
What is the SMILES notation for N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide?
The canonical SMILES for N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCC(=O)NO)cc3)cc12)c1ccccc1.
What is the InChIKey of N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide?
The InChIKey is NYPJPSOFLVNSQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15(16-5-3-2-4-6-16)26-22-19-13-20(27-23(19)25-14-24-22)17-7-9-18(10-8-17)31-12-11-21(29)28-30/h2-10,13-15,30H,11-12H2,1H3,(H,28,29)(H2,24,25,26,27)/t15-/m1/s1.
What are the key properties of N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide?
N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide has a molecular weight of 417.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide is sourced from PubChem (CID 24900445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).