methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate

C22H27F2N5O3 — CID 118484103

IUPACmethyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)OC)ccc3OC)c12
InChIInChI=1S/C22H27F2N5O3/c1-4-5-6-10-26-19-18-16(27-21(25)28-19)9-11-29(18)13-14-12-15(7-8-17(14)31-2)22(23,24)20(30)32-3/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,25,26,27,28)
InChIKeyDWUQECPGRFUAPF-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.94
Rot. Bonds10

About methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate

methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate (PubChem CID 118484103) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate
PubChem CID118484103
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Namemethyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)OC)ccc3OC)c12
InChIInChI=1S/C22H27F2N5O3/c1-4-5-6-10-26-19-18-16(27-21(25)28-19)9-11-29(18)13-14-12-15(7-8-17(14)31-2)22(23,24)20(30)32-3/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,25,26,27,28)
InChIKeyDWUQECPGRFUAPF-UHFFFAOYSA-N
XLogP3.94
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate (CID 118484103) is methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate is CCCCCNc1nc(N)nc2ccn(Cc3cc(C(F)(F)C(=O)OC)ccc3OC)c12.
What is the InChIKey of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate?
The InChIKey is DWUQECPGRFUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-4-5-6-10-26-19-18-16(27-21(25)28-19)9-11-29(18)13-14-12-15(7-8-17(14)31-2)22(23,24)20(30)32-3/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,25,26,27,28).
What are the key properties of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate?
methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate has a molecular weight of 447.49 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate is sourced from PubChem (CID 118484103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).