N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C21H24F2N4OS — CID 2101784

IUPACN-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCCC3)nc(Nc3ccc(OC(F)F)cc3)c2c1C
InChIInChI=1S/C21H24F2N4OS/c1-13-14(2)29-20-18(13)19(24-15-6-8-16(9-7-15)28-21(22)23)25-17(26-20)12-27-10-4-3-5-11-27/h6-9,21H,3-5,10-12H2,1-2H3,(H,24,25,26)
InChIKeyZVEXFHMKHNAORJ-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.64
Rot. Bonds6

About N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2101784) has the molecular formula C21H24F2N4OS and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2101784
Molecular FormulaC21H24F2N4OS
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC NameN-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCCC3)nc(Nc3ccc(OC(F)F)cc3)c2c1C
InChIInChI=1S/C21H24F2N4OS/c1-13-14(2)29-20-18(13)19(24-15-6-8-16(9-7-15)28-21(22)23)25-17(26-20)12-27-10-4-3-5-11-27/h6-9,21H,3-5,10-12H2,1-2H3,(H,24,25,26)
InChIKeyZVEXFHMKHNAORJ-UHFFFAOYSA-N
XLogP5.64
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2101784) is N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCCCC3)nc(Nc3ccc(OC(F)F)cc3)c2c1C.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZVEXFHMKHNAORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4OS/c1-13-14(2)29-20-18(13)19(24-15-6-8-16(9-7-15)28-21(22)23)25-17(26-20)12-27-10-4-3-5-11-27/h6-9,21H,3-5,10-12H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 418.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2101784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).