N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide

C30H36IN7O2 — CID 136632769

IUPACN'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
SMILESCC1CCC(Cn2c(N[C@H](c3ccccc3)[C@H](C)O)nc3nc(/C(N)=N/O)nc(-c4cccc(CI)c4)c32)CC1
InChIInChI=1S/C30H36IN7O2/c1-18-11-13-20(14-12-18)17-38-26-25(23-10-6-7-21(15-23)16-31)33-29(27(32)37-40)35-28(26)36-30(38)34-24(19(2)39)22-8-4-3-5-9-22/h3-10,15,18-20,24,39-40H,11-14,16-17H2,1-2H3,(H2,32,37)(H,33,34,35,36)/t18?,19-,20?,24-/m0/s1
InChIKeyPLIDRNKWGHZXEY-DRMKDWESSA-N
MW653.57 g/mol
LogP5.88
Rot. Bonds9

About N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide

N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide (PubChem CID 136632769) has the molecular formula C30H36IN7O2 and a molecular weight of 653.57 g/mol. Its IUPAC name is N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
PubChem CID136632769
Molecular FormulaC30H36IN7O2
Molecular Weight653.57 g/mol
Exact Mass653.20
IUPAC NameN'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
SMILESCC1CCC(Cn2c(N[C@H](c3ccccc3)[C@H](C)O)nc3nc(/C(N)=N/O)nc(-c4cccc(CI)c4)c32)CC1
InChIInChI=1S/C30H36IN7O2/c1-18-11-13-20(14-12-18)17-38-26-25(23-10-6-7-21(15-23)16-31)33-29(27(32)37-40)35-28(26)36-30(38)34-24(19(2)39)22-8-4-3-5-9-22/h3-10,15,18-20,24,39-40H,11-14,16-17H2,1-2H3,(H2,32,37)(H,33,34,35,36)/t18?,19-,20?,24-/m0/s1
InChIKeyPLIDRNKWGHZXEY-DRMKDWESSA-N
XLogP5.88
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?
The IUPAC name of N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide (CID 136632769) is N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide is CC1CCC(Cn2c(N[C@H](c3ccccc3)[C@H](C)O)nc3nc(/C(N)=N/O)nc(-c4cccc(CI)c4)c32)CC1.
What is the InChIKey of N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?
The InChIKey is PLIDRNKWGHZXEY-DRMKDWESSA-N. The full InChI is InChI=1S/C30H36IN7O2/c1-18-11-13-20(14-12-18)17-38-26-25(23-10-6-7-21(15-23)16-31)33-29(27(32)37-40)35-28(26)36-30(38)34-24(19(2)39)22-8-4-3-5-9-22/h3-10,15,18-20,24,39-40H,11-14,16-17H2,1-2H3,(H2,32,37)(H,33,34,35,36)/t18?,19-,20?,24-/m0/s1.
What are the key properties of N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?
N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide has a molecular weight of 653.57 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-6-[3-(iodomethyl)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide is sourced from PubChem (CID 136632769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).