2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine

C19H21ClFN3OS — CID 170644563

IUPAC2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
SMILESCc1c([C@@]2(F)CCCC[C@@H]2N)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C19H21ClFN3OS/c1-11-16-17(26-18(11)19(21)7-3-2-6-14(19)22)13(9-15(20)24-16)23-10-12-5-4-8-25-12/h4-5,8-9,14H,2-3,6-7,10,22H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyYEQLOYOKYCGBHI-IFXJQAMLSA-N
MW393.92 g/mol
LogP5.53
Rot. Bonds4

About 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine

2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine (PubChem CID 170644563) has the molecular formula C19H21ClFN3OS and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
PubChem CID170644563
Molecular FormulaC19H21ClFN3OS
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC Name2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
SMILESCc1c([C@@]2(F)CCCC[C@@H]2N)sc2c(NCc3ccco3)cc(Cl)nc12
InChIInChI=1S/C19H21ClFN3OS/c1-11-16-17(26-18(11)19(21)7-3-2-6-14(19)22)13(9-15(20)24-16)23-10-12-5-4-8-25-12/h4-5,8-9,14H,2-3,6-7,10,22H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyYEQLOYOKYCGBHI-IFXJQAMLSA-N
XLogP5.53
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine (CID 170644563) is 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine is Cc1c([C@@]2(F)CCCC[C@@H]2N)sc2c(NCc3ccco3)cc(Cl)nc12.
What is the InChIKey of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
The InChIKey is YEQLOYOKYCGBHI-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H21ClFN3OS/c1-11-16-17(26-18(11)19(21)7-3-2-6-14(19)22)13(9-15(20)24-16)23-10-12-5-4-8-25-12/h4-5,8-9,14H,2-3,6-7,10,22H2,1H3,(H,23,24)/t14-,19+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine?
2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine has a molecular weight of 393.92 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-amino-1-fluorocyclohexyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).