1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one

C23H28FN5OS — CID 163430721

IUPAC1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one
SMILESCc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCC3CCNCC3)c2s1
InChIInChI=1S/C23H28FN5OS/c1-14-10-19-22(31-14)21(20(30)5-3-4-16-6-8-25-9-7-16)29-23(28-19)27-15(2)17-11-18(24)13-26-12-17/h10-13,15-16,25H,3-9H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyAQGDWFPHGUWQKD-HNNXBMFYSA-N
MW441.58 g/mol
LogP5.06
Rot. Bonds8

About 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one

1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one (PubChem CID 163430721) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one
PubChem CID163430721
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC Name1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one
SMILESCc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCC3CCNCC3)c2s1
InChIInChI=1S/C23H28FN5OS/c1-14-10-19-22(31-14)21(20(30)5-3-4-16-6-8-25-9-7-16)29-23(28-19)27-15(2)17-11-18(24)13-26-12-17/h10-13,15-16,25H,3-9H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyAQGDWFPHGUWQKD-HNNXBMFYSA-N
XLogP5.06
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one (CID 163430721) is 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one is Cc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCC3CCNCC3)c2s1.
What is the InChIKey of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one?
The InChIKey is AQGDWFPHGUWQKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-14-10-19-22(31-14)21(20(30)5-3-4-16-6-8-25-9-7-16)29-23(28-19)27-15(2)17-11-18(24)13-26-12-17/h10-13,15-16,25H,3-9H2,1-2H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one?
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one has a molecular weight of 441.58 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 163430721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).