N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

C16H17N5S — CID 133492724

IUPACN,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESC#CCn1cc(CN(C)c2nc(C)nc3scc(C)c23)cn1
InChIInChI=1S/C16H17N5S/c1-5-6-21-9-13(7-17-21)8-20(4)15-14-11(2)10-22-16(14)19-12(3)18-15/h1,7,9-10H,6,8H2,2-4H3
InChIKeyKPVJWOYHEQCOKU-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.77
Rot. Bonds4

About N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133492724) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID133492724
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC NameN,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESC#CCn1cc(CN(C)c2nc(C)nc3scc(C)c23)cn1
InChIInChI=1S/C16H17N5S/c1-5-6-21-9-13(7-17-21)8-20(4)15-14-11(2)10-22-16(14)19-12(3)18-15/h1,7,9-10H,6,8H2,2-4H3
InChIKeyKPVJWOYHEQCOKU-UHFFFAOYSA-N
XLogP2.77
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 133492724) is N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is C#CCn1cc(CN(C)c2nc(C)nc3scc(C)c23)cn1.
What is the InChIKey of N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KPVJWOYHEQCOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-5-6-21-9-13(7-17-21)8-20(4)15-14-11(2)10-22-16(14)19-12(3)18-15/h1,7,9-10H,6,8H2,2-4H3.
What are the key properties of N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine?
N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 311.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133492724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).