1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C21H29N5O3S — CID 42344329

IUPAC1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2ncnc(NCCCN3CCCC3=O)c12
InChIInChI=1S/C21H29N5O3S/c1-13-10-26(11-14(2)29-13)21(28)18-15(3)17-19(23-12-24-20(17)30-18)22-7-5-9-25-8-4-6-16(25)27/h12-14H,4-11H2,1-3H3,(H,22,23,24)/t13-,14+
InChIKeyGQPBZKIEUTZBLF-OKILXGFUSA-N
MW431.56 g/mol
LogP2.67
Rot. Bonds6

About 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 42344329) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID42344329
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2ncnc(NCCCN3CCCC3=O)c12
InChIInChI=1S/C21H29N5O3S/c1-13-10-26(11-14(2)29-13)21(28)18-15(3)17-19(23-12-24-20(17)30-18)22-7-5-9-25-8-4-6-16(25)27/h12-14H,4-11H2,1-3H3,(H,22,23,24)/t13-,14+
InChIKeyGQPBZKIEUTZBLF-OKILXGFUSA-N
XLogP2.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 42344329) is 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2ncnc(NCCCN3CCCC3=O)c12.
What is the InChIKey of 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is GQPBZKIEUTZBLF-OKILXGFUSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-13-10-26(11-14(2)29-13)21(28)18-15(3)17-19(23-12-24-20(17)30-18)22-7-5-9-25-8-4-6-16(25)27/h12-14H,4-11H2,1-3H3,(H,22,23,24)/t13-,14+.
What are the key properties of 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 431.56 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 42344329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).