N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine

C25H27FN4OS — CID 171058542

IUPACN-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCOc1ccc2nc(N[C@H](C)CC3CCC(c4ccnc5ccc(F)cc45)CC3)sc2n1
InChIInChI=1S/C25H27FN4OS/c1-15(28-25-29-22-9-10-23(31-2)30-24(22)32-25)13-16-3-5-17(6-4-16)19-11-12-27-21-8-7-18(26)14-20(19)21/h7-12,14-17H,3-6,13H2,1-2H3,(H,28,29)/t15-,16?,17?/m1/s1
InChIKeyUXXNYTLAUYVYNB-KLAILNCOSA-N
MW450.58 g/mol
LogP6.55
Rot. Bonds6

About N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine

N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 171058542) has the molecular formula C25H27FN4OS and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID171058542
Molecular FormulaC25H27FN4OS
Molecular Weight450.58 g/mol
Exact Mass450.19
IUPAC NameN-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCOc1ccc2nc(N[C@H](C)CC3CCC(c4ccnc5ccc(F)cc45)CC3)sc2n1
InChIInChI=1S/C25H27FN4OS/c1-15(28-25-29-22-9-10-23(31-2)30-24(22)32-25)13-16-3-5-17(6-4-16)19-11-12-27-21-8-7-18(26)14-20(19)21/h7-12,14-17H,3-6,13H2,1-2H3,(H,28,29)/t15-,16?,17?/m1/s1
InChIKeyUXXNYTLAUYVYNB-KLAILNCOSA-N
XLogP6.55
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 171058542) is N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine is COc1ccc2nc(N[C@H](C)CC3CCC(c4ccnc5ccc(F)cc45)CC3)sc2n1.
What is the InChIKey of N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is UXXNYTLAUYVYNB-KLAILNCOSA-N. The full InChI is InChI=1S/C25H27FN4OS/c1-15(28-25-29-22-9-10-23(31-2)30-24(22)32-25)13-16-3-5-17(6-4-16)19-11-12-27-21-8-7-18(26)14-20(19)21/h7-12,14-17H,3-6,13H2,1-2H3,(H,28,29)/t15-,16?,17?/m1/s1.
What are the key properties of N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine?
N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 450.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 171058542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).