[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone

C22H29N5O2S — CID 45275725

IUPAC[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)c1ccc(-c2nc(N)c3cc(C(=O)N4CCN(C(C)(C)C)CC4)sc3n2)o1
InChIInChI=1S/C22H29N5O2S/c1-13(2)15-6-7-16(29-15)19-24-18(23)14-12-17(30-20(14)25-19)21(28)26-8-10-27(11-9-26)22(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H2,23,24,25)
InChIKeyRXMQKABMROHXOJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.21
Rot. Bonds3

About [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone

[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 45275725) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID45275725
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)c1ccc(-c2nc(N)c3cc(C(=O)N4CCN(C(C)(C)C)CC4)sc3n2)o1
InChIInChI=1S/C22H29N5O2S/c1-13(2)15-6-7-16(29-15)19-24-18(23)14-12-17(30-20(14)25-19)21(28)26-8-10-27(11-9-26)22(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H2,23,24,25)
InChIKeyRXMQKABMROHXOJ-UHFFFAOYSA-N
XLogP4.21
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone (CID 45275725) is [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone is CC(C)c1ccc(-c2nc(N)c3cc(C(=O)N4CCN(C(C)(C)C)CC4)sc3n2)o1.
What is the InChIKey of [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone?
The InChIKey is RXMQKABMROHXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-13(2)15-6-7-16(29-15)19-24-18(23)14-12-17(30-20(14)25-19)21(28)26-8-10-27(11-9-26)22(3,4)5/h6-7,12-13H,8-11H2,1-5H3,(H2,23,24,25).
What are the key properties of [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone?
[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone has a molecular weight of 427.57 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 45275725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).