5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C20H29N7S — CID 133452754

IUPAC5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCC3)nc(NCc3nnc(C(C)C)n3C)c2c1C
InChIInChI=1S/C20H29N7S/c1-12(2)19-25-24-16(26(19)5)10-21-18-17-13(3)14(4)28-20(17)23-15(22-18)11-27-8-6-7-9-27/h12H,6-11H2,1-5H3,(H,21,22,23)
InChIKeyUWSXLIMCYYHJBZ-UHFFFAOYSA-N
MW399.57 g/mol
LogP3.77
Rot. Bonds6

About 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133452754) has the molecular formula C20H29N7S and a molecular weight of 399.57 g/mol. Its IUPAC name is 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID133452754
Molecular FormulaC20H29N7S
Molecular Weight399.57 g/mol
Exact Mass399.22
IUPAC Name5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCC3)nc(NCc3nnc(C(C)C)n3C)c2c1C
InChIInChI=1S/C20H29N7S/c1-12(2)19-25-24-16(26(19)5)10-21-18-17-13(3)14(4)28-20(17)23-15(22-18)11-27-8-6-7-9-27/h12H,6-11H2,1-5H3,(H,21,22,23)
InChIKeyUWSXLIMCYYHJBZ-UHFFFAOYSA-N
XLogP3.77
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 133452754) is 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCCC3)nc(NCc3nnc(C(C)C)n3C)c2c1C.
What is the InChIKey of 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UWSXLIMCYYHJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7S/c1-12(2)19-25-24-16(26(19)5)10-21-18-17-13(3)14(4)28-20(17)23-15(22-18)11-27-8-6-7-9-27/h12H,6-11H2,1-5H3,(H,21,22,23).
What are the key properties of 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 399.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133452754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).