N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine

C22H25N5S — CID 133278924

IUPACN,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine
SMILESC#CCN1CCN(c2nc(CN(C)C)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H25N5S/c1-4-10-26-11-13-27(14-12-26)21-20-18(17-8-6-5-7-9-17)16-28-22(20)24-19(23-21)15-25(2)3/h1,5-9,16H,10-15H2,2-3H3
InChIKeyLRVDPZZCDYIVGL-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.18
Rot. Bonds5

About N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine

N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine (PubChem CID 133278924) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine
PubChem CID133278924
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC NameN,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine
SMILESC#CCN1CCN(c2nc(CN(C)C)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C22H25N5S/c1-4-10-26-11-13-27(14-12-26)21-20-18(17-8-6-5-7-9-17)16-28-22(20)24-19(23-21)15-25(2)3/h1,5-9,16H,10-15H2,2-3H3
InChIKeyLRVDPZZCDYIVGL-UHFFFAOYSA-N
XLogP3.18
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.18
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,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine (CID 133278924) is N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine is C#CCN1CCN(c2nc(CN(C)C)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine?
The InChIKey is LRVDPZZCDYIVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-4-10-26-11-13-27(14-12-26)21-20-18(17-8-6-5-7-9-17)16-28-22(20)24-19(23-21)15-25(2)3/h1,5-9,16H,10-15H2,2-3H3.
What are the key properties of N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine?
N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine has a molecular weight of 391.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-phenyl-4-(4-prop-2-ynylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]methanamine is sourced from PubChem (CID 133278924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).