7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide

C27H30FN5O3 — CID 24900712

IUPAC7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-18(19-7-11-21(28)12-8-19)31-26-23-16-24(32-27(23)30-17-29-26)20-9-13-22(14-10-20)36-15-5-3-2-4-6-25(34)33-35/h7-14,16-18,35H,2-6,15H2,1H3,(H,33,34)(H2,29,30,31,32)/t18-/m1/s1
InChIKeyNRSHGRFGQTUKNG-GOSISDBHSA-N
MW491.57 g/mol
LogP5.77
Rot. Bonds12

About 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide

7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide (PubChem CID 24900712) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide
PubChem CID24900712
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-18(19-7-11-21(28)12-8-19)31-26-23-16-24(32-27(23)30-17-29-26)20-9-13-22(14-10-20)36-15-5-3-2-4-6-25(34)33-35/h7-14,16-18,35H,2-6,15H2,1H3,(H,33,34)(H2,29,30,31,32)/t18-/m1/s1
InChIKeyNRSHGRFGQTUKNG-GOSISDBHSA-N
XLogP5.77
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.77
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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Related Compounds

2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CID 11560856
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058
trans-4-[4-[4-(5-Fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-1(2H)-pyridinyl]cyclohexaneacetic acid
CID 90411536
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 117779854
(2S)-2-[[6-(2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 117804364
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxybenzamide
CID 162643373
(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643734
N-[(1R)-1-phenylethyl]-6-(2-propan-2-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647772
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
(3R)-3-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 162658432

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide (CID 24900712) is 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCCCCCC(=O)NO)cc3)cc12)c1ccc(F)cc1.
What is the InChIKey of 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide?
The InChIKey is NRSHGRFGQTUKNG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-18(19-7-11-21(28)12-8-19)31-26-23-16-24(32-27(23)30-17-29-26)20-9-13-22(14-10-20)36-15-5-3-2-4-6-25(34)33-35/h7-14,16-18,35H,2-6,15H2,1H3,(H,33,34)(H2,29,30,31,32)/t18-/m1/s1.
What are the key properties of 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide?
7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide has a molecular weight of 491.57 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 24900712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).