N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide

C32H34ClF3N7O10PS — CID 162581852

About N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide

N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide (PubChem CID 162581852) has the molecular formula C32H34ClF3N7O10PS and a molecular weight of 832.15 g/mol. Its IUPAC name is N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide.

Molecular Properties

• Compound Name: N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide
• PubChem CID: 162581852
• Molecular Formula: C32H34ClF3N7O10PS
• Molecular Weight: 832.15 g/mol
• Exact Mass: 831.15
• IUPAC Name: N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide
• SMILES: C[C@]1(O)C(n2ccc3c(N(NS(C)(=O)=O)C4CC4)nc(N)nc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O
• InChI: InChI=1S/C32H34ClF3N7O10PS/c1-31(46)25(44)23(52-29(31)42-13-12-20-26(42)38-30(37)39-27(20)43(17-8-9-17)41-55(2,48)49)15-51-54(47,53-18-10-6-16(33)7-11-18)40-24-19-4-3-5-22(32(34,35)36)21(19)14-50-28(24)45/h3-7,10-13,17,23-25,29,41,44,46H,8-9,14-15H2,1-2H3,(H,40,47)(H2,37,38,39)/t23?,24?,25-,29?,31-,54?/m1/s1
• InChIKey: MNAWEMDUNKEMAE-CKVOEXSXSA-N
• XLogP: 3.72
• TPSA: 229.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.15
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide?

The IUPAC name of N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide (CID 162581852) is N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide.

What is the SMILES notation for N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide?

The canonical SMILES for N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide is C[C@]1(O)C(n2ccc3c(N(NS(C)(=O)=O)C4CC4)nc(N)nc32)OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@H]1O.

What is the InChIKey of N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide?

The InChIKey is MNAWEMDUNKEMAE-CKVOEXSXSA-N. The full InChI is InChI=1S/C32H34ClF3N7O10PS/c1-31(46)25(44)23(52-29(31)42-13-12-20-26(42)38-30(37)39-27(20)43(17-8-9-17)41-55(2,48)49)15-51-54(47,53-18-10-6-16(33)7-11-18)40-24-19-4-3-5-22(32(34,35)36)21(19)14-50-28(24)45/h3-7,10-13,17,23-25,29,41,44,46H,8-9,14-15H2,1-2H3,(H,40,47)(H2,37,38,39)/t23?,24?,25-,29?,31-,54?/m1/s1.

What are the key properties of N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide?

N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide has a molecular weight of 832.15 g/mol, XLogP of 3.72, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-amino-7-[(3R,4R)-5-[[(4-chlorophenoxy)-[[3-oxo-8-(trifluoromethyl)-1,4-dihydroisochromen-4-yl]amino]phosphoryl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N'-cyclopropylmethanesulfonohydrazide is sourced from PubChem (CID 162581852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).