7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine

C21H24FN7O — CID 46870413

IUPAC7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
SMILESCOCCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C21H24FN7O/c1-12-16(22)6-5-14-9-15(19(29-17(12)14)23-7-4-8-30-3)13(2)28-21-18-20(25-10-24-18)26-11-27-21/h5-6,9-11,13H,4,7-8H2,1-3H3,(H,23,29)(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyAAPYNGVMWPZAEY-ZDUSSCGKSA-N
MW409.47 g/mol
LogP3.97
Rot. Bonds8

About 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine

7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine (PubChem CID 46870413) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
PubChem CID46870413
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
SMILESCOCCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C21H24FN7O/c1-12-16(22)6-5-14-9-15(19(29-17(12)14)23-7-4-8-30-3)13(2)28-21-18-20(25-10-24-18)26-11-27-21/h5-6,9-11,13H,4,7-8H2,1-3H3,(H,23,29)(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyAAPYNGVMWPZAEY-ZDUSSCGKSA-N
XLogP3.97
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The IUPAC name of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine (CID 46870413) is 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine.
What is the SMILES notation for 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The canonical SMILES for 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine is COCCCNc1nc2c(C)c(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The InChIKey is AAPYNGVMWPZAEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-12-16(22)6-5-14-9-15(19(29-17(12)14)23-7-4-8-30-3)13(2)28-21-18-20(25-10-24-18)26-11-27-21/h5-6,9-11,13H,4,7-8H2,1-3H3,(H,23,29)(H2,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine has a molecular weight of 409.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine is sourced from PubChem (CID 46870413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).