[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone

C20H23FN6OS — CID 151429893

IUPAC[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCN[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3cc(C)sc23)C1
InChIInChI=1S/C20H23FN6OS/c1-11-6-16-18(29-11)17(19(28)27-5-4-15(10-27)22-3)26-20(25-16)24-12(2)13-7-14(21)9-23-8-13/h6-9,12,15,22H,4-5,10H2,1-3H3,(H,24,25,26)/t12-,15-/m0/s1
InChIKeyPCHOAMAAODEGHM-WFASDCNBSA-N
MW414.51 g/mol
LogP3.14
Rot. Bonds5

About [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone

[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 151429893) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID151429893
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCN[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3cc(C)sc23)C1
InChIInChI=1S/C20H23FN6OS/c1-11-6-16-18(29-11)17(19(28)27-5-4-15(10-27)22-3)26-20(25-16)24-12(2)13-7-14(21)9-23-8-13/h6-9,12,15,22H,4-5,10H2,1-3H3,(H,24,25,26)/t12-,15-/m0/s1
InChIKeyPCHOAMAAODEGHM-WFASDCNBSA-N
XLogP3.14
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (CID 151429893) is [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone is CN[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3cc(C)sc23)C1.
What is the InChIKey of [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is PCHOAMAAODEGHM-WFASDCNBSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-11-6-16-18(29-11)17(19(28)27-5-4-15(10-27)22-3)26-20(25-16)24-12(2)13-7-14(21)9-23-8-13/h6-9,12,15,22H,4-5,10H2,1-3H3,(H,24,25,26)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone?
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 151429893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).