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

C20H23FN6OS — CID 142540044

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone
SMILESCc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@@H](CN)C3)c2s1
InChIInChI=1S/C20H23FN6OS/c1-11-5-16-18(29-11)17(19(28)27-4-3-13(7-22)10-27)26-20(25-16)24-12(2)14-6-15(21)9-23-8-14/h5-6,8-9,12-13H,3-4,7,10,22H2,1-2H3,(H,24,25,26)/t12-,13-/m0/s1
InChIKeyOBCPMOAYGNPRBS-STQMWFEESA-N
MW414.51 g/mol
LogP3.13
Rot. Bonds5

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

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone (PubChem CID 142540044) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone
PubChem CID142540044
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone
SMILESCc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@@H](CN)C3)c2s1
InChIInChI=1S/C20H23FN6OS/c1-11-5-16-18(29-11)17(19(28)27-4-3-13(7-22)10-27)26-20(25-16)24-12(2)14-6-15(21)9-23-8-14/h5-6,8-9,12-13H,3-4,7,10,22H2,1-2H3,(H,24,25,26)/t12-,13-/m0/s1
InChIKeyOBCPMOAYGNPRBS-STQMWFEESA-N
XLogP3.13
TPSA97.03 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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone (CID 142540044) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone is Cc1cc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC[C@@H](CN)C3)c2s1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone?
The InChIKey is OBCPMOAYGNPRBS-STQMWFEESA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-11-5-16-18(29-11)17(19(28)27-4-3-13(7-22)10-27)26-20(25-16)24-12(2)14-6-15(21)9-23-8-14/h5-6,8-9,12-13H,3-4,7,10,22H2,1-2H3,(H,24,25,26)/t12-,13-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone is sourced from PubChem (CID 142540044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).