2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

C19H22F2N4OS — CID 45278948

IUPAC2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1
InChIInChI=1S/C19H22F2N4OS/c1-10-4-3-5-11(2)25(10)9-12-8-13-17(22)23-18(24-19(13)27-12)15-7-6-14(26-15)16(20)21/h6-8,10-11,16H,3-5,9H2,1-2H3,(H2,22,23,24)/t10-,11+
InChIKeyXJZUTGSOPFAJOW-PHIMTYICSA-N
MW392.48 g/mol
LogP5.23
Rot. Bonds4

About 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 45278948) has the molecular formula C19H22F2N4OS and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID45278948
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1
InChIInChI=1S/C19H22F2N4OS/c1-10-4-3-5-11(2)25(10)9-12-8-13-17(22)23-18(24-19(13)27-12)15-7-6-14(26-15)16(20)21/h6-8,10-11,16H,3-5,9H2,1-2H3,(H2,22,23,24)/t10-,11+
InChIKeyXJZUTGSOPFAJOW-PHIMTYICSA-N
XLogP5.23
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 45278948) is 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccc(C(F)F)o3)nc2s1.
What is the InChIKey of 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XJZUTGSOPFAJOW-PHIMTYICSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-10-4-3-5-11(2)25(10)9-12-8-13-17(22)23-18(24-19(13)27-12)15-7-6-14(26-15)16(20)21/h6-8,10-11,16H,3-5,9H2,1-2H3,(H2,22,23,24)/t10-,11+.
What are the key properties of 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 392.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)furan-2-yl]-6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 45278948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).