7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine

C21H22N6O2 — CID 166776556

IUPAC7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(OC[C@@H]3CC[C@H](n4ccc5c(N)ncnc54)O3)cc2n1
InChIInChI=1S/C21H22N6O2/c1-23-18-6-3-13-2-4-14(10-17(13)26-18)28-11-15-5-7-19(29-15)27-9-8-16-20(22)24-12-25-21(16)27/h2-4,6,8-10,12,15,19H,5,7,11H2,1H3,(H,23,26)(H2,22,24,25)/t15-,19+/m0/s1
InChIKeyDWHFPBOCBNTQDK-HNAYVOBHSA-N
MW390.45 g/mol
LogP3.36
Rot. Bonds5

About 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine

7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine (PubChem CID 166776556) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
PubChem CID166776556
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
SMILESCNc1ccc2ccc(OC[C@@H]3CC[C@H](n4ccc5c(N)ncnc54)O3)cc2n1
InChIInChI=1S/C21H22N6O2/c1-23-18-6-3-13-2-4-14(10-17(13)26-18)28-11-15-5-7-19(29-15)27-9-8-16-20(22)24-12-25-21(16)27/h2-4,6,8-10,12,15,19H,5,7,11H2,1H3,(H,23,26)(H2,22,24,25)/t15-,19+/m0/s1
InChIKeyDWHFPBOCBNTQDK-HNAYVOBHSA-N
XLogP3.36
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine?
The IUPAC name of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine (CID 166776556) is 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine.
What is the SMILES notation for 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine?
The canonical SMILES for 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine is CNc1ccc2ccc(OC[C@@H]3CC[C@H](n4ccc5c(N)ncnc54)O3)cc2n1.
What is the InChIKey of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine?
The InChIKey is DWHFPBOCBNTQDK-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-23-18-6-3-13-2-4-14(10-17(13)26-18)28-11-15-5-7-19(29-15)27-9-8-16-20(22)24-12-25-21(16)27/h2-4,6,8-10,12,15,19H,5,7,11H2,1H3,(H,23,26)(H2,22,24,25)/t15-,19+/m0/s1.
What are the key properties of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine?
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine has a molecular weight of 390.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine is sourced from PubChem (CID 166776556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).