1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide

C20H29N5O2S — CID 42909602

IUPAC1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1sc2nc(CN3CCC(C)CC3)nc(N3CC(O)CC3C(N)=O)c2c1C
InChIInChI=1S/C20H29N5O2S/c1-11-4-6-24(7-5-11)10-16-22-19(17-12(2)13(3)28-20(17)23-16)25-9-14(26)8-15(25)18(21)27/h11,14-15,26H,4-10H2,1-3H3,(H2,21,27)
InChIKeyQCZIEHGDKWZQSQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.96
Rot. Bonds4

About 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide

1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 42909602) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID42909602
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1sc2nc(CN3CCC(C)CC3)nc(N3CC(O)CC3C(N)=O)c2c1C
InChIInChI=1S/C20H29N5O2S/c1-11-4-6-24(7-5-11)10-16-22-19(17-12(2)13(3)28-20(17)23-16)25-9-14(26)8-15(25)18(21)27/h11,14-15,26H,4-10H2,1-3H3,(H2,21,27)
InChIKeyQCZIEHGDKWZQSQ-UHFFFAOYSA-N
XLogP1.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 42909602) is 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide is Cc1sc2nc(CN3CCC(C)CC3)nc(N3CC(O)CC3C(N)=O)c2c1C.
What is the InChIKey of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QCZIEHGDKWZQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-11-4-6-24(7-5-11)10-16-22-19(17-12(2)13(3)28-20(17)23-16)25-9-14(26)8-15(25)18(21)27/h11,14-15,26H,4-10H2,1-3H3,(H2,21,27).
What are the key properties of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 42909602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).