2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C23H25N7O4 — CID 58774174

IUPAC2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCC4)nc(Nc4ccc5ncccc5c4)nc32)C(O)C1O
InChIInChI=1S/C23H25N7O4/c31-10-16-18(32)19(33)22(34-16)30-11-25-17-20(26-13-4-1-5-13)28-23(29-21(17)30)27-14-6-7-15-12(9-14)3-2-8-24-15/h2-3,6-9,11,13,16,18-19,22,31-33H,1,4-5,10H2,(H2,26,27,28,29)
InChIKeyASMWOYGCZSYCQG-UHFFFAOYSA-N
MW463.50 g/mol
LogP1.69
Rot. Bonds6

About 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 58774174) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID58774174
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NC4CCC4)nc(Nc4ccc5ncccc5c4)nc32)C(O)C1O
InChIInChI=1S/C23H25N7O4/c31-10-16-18(32)19(33)22(34-16)30-11-25-17-20(26-13-4-1-5-13)28-23(29-21(17)30)27-14-6-7-15-12(9-14)3-2-8-24-15/h2-3,6-9,11,13,16,18-19,22,31-33H,1,4-5,10H2,(H2,26,27,28,29)
InChIKeyASMWOYGCZSYCQG-UHFFFAOYSA-N
XLogP1.69
TPSA150.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067337
6-N-cyclopropyl-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117080182
2-(hydroxymethyl)-5-[6-(prop-2-enylamino)-2-(quinolin-6-ylamino)purin-9-yl]oxolane-3,4-diol;2-(hydroxymethyl)-5-[6-(prop-2-enylamino)-2-(quinolin-6-ylamino)purin-9-yl]oxolan-3-ol;2-(hydroxymethyl)-5-[6-pyrrolidin-1-yl-2-(quinolin-6-ylamino)purin-9-yl]oxolane-3,4-diol;6-N-prop-2-enyl-2-N-quinolin-6-yl-7H-purine-2,6-diamine;N-(6-pyrrolidin-1-yl-7H-purin-2-yl)quinolin-6-amine
CID 159194317
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
2-[4-(cyclobutylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135258253
(2R,3S,5R)-2-[4-(cyclobutylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472552

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 58774174) is 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OCC1OC(n2cnc3c(NC4CCC4)nc(Nc4ccc5ncccc5c4)nc32)C(O)C1O.
What is the InChIKey of 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ASMWOYGCZSYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c31-10-16-18(32)19(33)22(34-16)30-11-25-17-20(26-13-4-1-5-13)28-23(29-21(17)30)27-14-6-7-15-12(9-14)3-2-8-24-15/h2-3,6-9,11,13,16,18-19,22,31-33H,1,4-5,10H2,(H2,26,27,28,29).
What are the key properties of 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 463.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 58774174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).