8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine

C69H63Cl5F3N27O6S2 — CID 160987966

IUPAC8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine
SMILESCC#CCCOc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.CC#CCOc1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.Clc1nc(NCc2ccco2)c2[nH]c(OCCC3CC3)nc2n1.FC1(F)CC(COc2nc3nc(Cl)nc(NCc4cscn4)c3[nH]2)C1.Fc1cc(CNc2nc(Cl)nc3[nH]ccc23)ccn1
InChIInChI=1S/C15H16ClN5O2.C14H13ClF2N6OS.C14H13ClN6OS.C14H12ClN5O2.C12H9ClFN5/c16-14-19-12(17-8-10-2-1-6-22-10)11-13(20-14)21-15(18-11)23-7-5-9-3-4-9;15-12-21-10(18-3-8-5-25-6-19-8)9-11(22-12)23-13(20-9)24-4-7-1-14(16,17)2-7;1-2-3-4-6-22-14-18-10-11(17-8-9-16-5-7-23-9)19-13(15)20-12(10)21-14;1-2-3-6-22-14-17-10-11(16-8-9-5-4-7-21-9)18-13(15)19-12(10)20-14;13-12-18-10-8(2-4-16-10)11(19-12)17-6-7-1-3-15-9(14)5-7/h1-2,6,9H,3-5,7-8H2,(H2,17,18,19,20,21);5-7H,1-4H2,(H2,18,20,21,22,23);5,7H,4,6,8H2,1H3,(H2,17,18,19,20,21);4-5,7H,6,8H2,1H3,(H2,16,17,18,19,20);1-5H,6H2,(H2,16,17,18,19)
InChIKeyTUFPDCMVUOHAHE-UHFFFAOYSA-N
MW1664.84 g/mol
LogP15.13
Rot. Bonds27

About 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine

8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine (PubChem CID 160987966) has the molecular formula C69H63Cl5F3N27O6S2 and a molecular weight of 1664.84 g/mol. Its IUPAC name is 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound Name8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine
PubChem CID160987966
Molecular FormulaC69H63Cl5F3N27O6S2
Molecular Weight1664.84 g/mol
Exact Mass1661.33
IUPAC Name8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine
SMILESCC#CCCOc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.CC#CCOc1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.Clc1nc(NCc2ccco2)c2[nH]c(OCCC3CC3)nc2n1.FC1(F)CC(COc2nc3nc(Cl)nc(NCc4cscn4)c3[nH]2)C1.Fc1cc(CNc2nc(Cl)nc3[nH]ccc23)ccn1
InChIInChI=1S/C15H16ClN5O2.C14H13ClF2N6OS.C14H13ClN6OS.C14H12ClN5O2.C12H9ClFN5/c16-14-19-12(17-8-10-2-1-6-22-10)11-13(20-14)21-15(18-11)23-7-5-9-3-4-9;15-12-21-10(18-3-8-5-25-6-19-8)9-11(22-12)23-13(20-9)24-4-7-1-14(16,17)2-7;1-2-3-4-6-22-14-18-10-11(17-8-9-16-5-7-23-9)19-13(15)20-12(10)21-14;1-2-3-6-22-14-17-10-11(16-8-9-5-4-7-21-9)18-13(15)19-12(10)20-14;13-12-18-10-8(2-4-16-10)11(19-12)17-6-7-1-3-15-9(14)5-7/h1-2,6,9H,3-5,7-8H2,(H2,17,18,19,20,21);5-7H,1-4H2,(H2,18,20,21,22,23);5,7H,4,6,8H2,1H3,(H2,17,18,19,20,21);4-5,7H,6,8H2,1H3,(H2,16,17,18,19,20);1-5H,6H2,(H2,16,17,18,19)
InChIKeyTUFPDCMVUOHAHE-UHFFFAOYSA-N
XLogP15.13
TPSA421.43 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms112
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.84
LogP ≤ 515.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine?
The IUPAC name of 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine (CID 160987966) is 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine is CC#CCCOc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.CC#CCOc1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.Clc1nc(NCc2ccco2)c2[nH]c(OCCC3CC3)nc2n1.FC1(F)CC(COc2nc3nc(Cl)nc(NCc4cscn4)c3[nH]2)C1.Fc1cc(CNc2nc(Cl)nc3[nH]ccc23)ccn1.
What is the InChIKey of 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine?
The InChIKey is TUFPDCMVUOHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2.C14H13ClF2N6OS.C14H13ClN6OS.C14H12ClN5O2.C12H9ClFN5/c16-14-19-12(17-8-10-2-1-6-22-10)11-13(20-14)21-15(18-11)23-7-5-9-3-4-9;15-12-21-10(18-3-8-5-25-6-19-8)9-11(22-12)23-13(20-9)24-4-7-1-14(16,17)2-7;1-2-3-4-6-22-14-18-10-11(17-8-9-16-5-7-23-9)19-13(15)20-12(10)21-14;1-2-3-6-22-14-17-10-11(16-8-9-5-4-7-21-9)18-13(15)19-12(10)20-14;13-12-18-10-8(2-4-16-10)11(19-12)17-6-7-1-3-15-9(14)5-7/h1-2,6,9H,3-5,7-8H2,(H2,17,18,19,20,21);5-7H,1-4H2,(H2,18,20,21,22,23);5,7H,4,6,8H2,1H3,(H2,17,18,19,20,21);4-5,7H,6,8H2,1H3,(H2,16,17,18,19,20);1-5H,6H2,(H2,16,17,18,19).
What are the key properties of 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine?
8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine has a molecular weight of 1664.84 g/mol, XLogP of 15.13, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 160987966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).