7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine

C60H90N12O9 — CID 161481598

IUPAC7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine
SMILESN=O.NOC1CCCCO1.O=C(CCCCCCOc1ccc(Nc2nc3c(c(NC4CCCCC4)n2)CCN3)cc1)C1CCCCO1.O=C(O)CCCCCCOc1ccc(Nc2nc3c(c(NC4CCCCC4)n2)CCN3)cc1
InChIInChI=1S/C30H43N5O3.C25H35N5O3.C5H11NO2.HNO/c36-26(27-13-7-9-21-38-27)12-6-1-2-8-20-37-24-16-14-23(15-17-24)33-30-34-28-25(18-19-31-28)29(35-30)32-22-10-4-3-5-11-22;31-22(32)10-6-1-2-7-17-33-20-13-11-19(12-14-20)28-25-29-23-21(15-16-26-23)24(30-25)27-18-8-4-3-5-9-18;6-8-5-3-1-2-4-7-5;1-2/h14-17,22,27H,1-13,18-21H2,(H3,31,32,33,34,35);11-14,18H,1-10,15-17H2,(H,31,32)(H3,26,27,28,29,30);5H,1-4,6H2;1H
InChIKeyWEKVVXPTZRLAEC-UHFFFAOYSA-N
MW1123.45 g/mol
LogP12.48
Rot. Bonds26

About 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine

7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine (PubChem CID 161481598) has the molecular formula C60H90N12O9 and a molecular weight of 1123.45 g/mol. Its IUPAC name is 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine.

Molecular Properties

Compound Name7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine
PubChem CID161481598
Molecular FormulaC60H90N12O9
Molecular Weight1123.45 g/mol
Exact Mass1122.70
IUPAC Name7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine
SMILESN=O.NOC1CCCCO1.O=C(CCCCCCOc1ccc(Nc2nc3c(c(NC4CCCCC4)n2)CCN3)cc1)C1CCCCO1.O=C(O)CCCCCCOc1ccc(Nc2nc3c(c(NC4CCCCC4)n2)CCN3)cc1
InChIInChI=1S/C30H43N5O3.C25H35N5O3.C5H11NO2.HNO/c36-26(27-13-7-9-21-38-27)12-6-1-2-8-20-37-24-16-14-23(15-17-24)33-30-34-28-25(18-19-31-28)29(35-30)32-22-10-4-3-5-11-22;31-22(32)10-6-1-2-7-17-33-20-13-11-19(12-14-20)28-25-29-23-21(15-16-26-23)24(30-25)27-18-8-4-3-5-9-18;6-8-5-3-1-2-4-7-5;1-2/h14-17,22,27H,1-13,18-21H2,(H3,31,32,33,34,35);11-14,18H,1-10,15-17H2,(H,31,32)(H3,26,27,28,29,30);5H,1-4,6H2;1H
InChIKeyWEKVVXPTZRLAEC-UHFFFAOYSA-N
XLogP12.48
TPSA291.20 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.45
LogP ≤ 512.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine with MolForge

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Related Compounds

7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid
CID 134260815
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 70657955
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
1-(oxan-2-yl)-7-[4-[[9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptan-1-one
CID 126706153
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride
CID 175058647
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
amino 8-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenyl]octanoate;8-[4-[[7-(cyclohexylamino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]phenyl]-1-(oxan-2-yl)octan-1-one;methane;nitroxyl;hydrochloride
CID 159221372
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
7-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118515681
5-(4-anilinophenoxy)pentanoic acid
CID 43519556

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine?
The IUPAC name of 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine (CID 161481598) is 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine.
What is the SMILES notation for 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine?
The canonical SMILES for 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine is N=O.NOC1CCCCO1.O=C(CCCCCCOc1ccc(Nc2nc3c(c(NC4CCCCC4)n2)CCN3)cc1)C1CCCCO1.O=C(O)CCCCCCOc1ccc(Nc2nc3c(c(NC4CCCCC4)n2)CCN3)cc1.
What is the InChIKey of 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine?
The InChIKey is WEKVVXPTZRLAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3.C25H35N5O3.C5H11NO2.HNO/c36-26(27-13-7-9-21-38-27)12-6-1-2-8-20-37-24-16-14-23(15-17-24)33-30-34-28-25(18-19-31-28)29(35-30)32-22-10-4-3-5-11-22;31-22(32)10-6-1-2-7-17-33-20-13-11-19(12-14-20)28-25-29-23-21(15-16-26-23)24(30-25)27-18-8-4-3-5-9-18;6-8-5-3-1-2-4-7-5;1-2/h14-17,22,27H,1-13,18-21H2,(H3,31,32,33,34,35);11-14,18H,1-10,15-17H2,(H,31,32)(H3,26,27,28,29,30);5H,1-4,6H2;1H.
What are the key properties of 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine?
7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine has a molecular weight of 1123.45 g/mol, XLogP of 12.48, 26 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]heptanoic acid;7-[4-[[4-(cyclohexylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]-1-(oxan-2-yl)heptan-1-one;nitroxyl;O-(oxan-2-yl)hydroxylamine is sourced from PubChem (CID 161481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).