N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

C23H17F2N3O2S — CID 57457352

IUPACN-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
SMILESFc1cccc(-c2cc3ncnc(N(CC4=COCO4)Cc4ccccc4)c3s2)c1F
InChIInChI=1S/C23H17F2N3O2S/c24-18-8-4-7-17(21(18)25)20-9-19-22(31-20)23(27-13-26-19)28(11-16-12-29-14-30-16)10-15-5-2-1-3-6-15/h1-9,12-13H,10-11,14H2
InChIKeyWKGOVVKTUNJORC-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.49
Rot. Bonds6

About N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 57457352) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID57457352
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC NameN-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
SMILESFc1cccc(-c2cc3ncnc(N(CC4=COCO4)Cc4ccccc4)c3s2)c1F
InChIInChI=1S/C23H17F2N3O2S/c24-18-8-4-7-17(21(18)25)20-9-19-22(31-20)23(27-13-26-19)28(11-16-12-29-14-30-16)10-15-5-2-1-3-6-15/h1-9,12-13H,10-11,14H2
InChIKeyWKGOVVKTUNJORC-UHFFFAOYSA-N
XLogP5.49
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine (CID 57457352) is N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine is Fc1cccc(-c2cc3ncnc(N(CC4=COCO4)Cc4ccccc4)c3s2)c1F.
What is the InChIKey of N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is WKGOVVKTUNJORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c24-18-8-4-7-17(21(18)25)20-9-19-22(31-20)23(27-13-26-19)28(11-16-12-29-14-30-16)10-15-5-2-1-3-6-15/h1-9,12-13H,10-11,14H2.
What are the key properties of N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 437.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(2,3-difluorophenyl)-N-(1,3-dioxol-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 57457352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).