N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C20H25N7O2S — CID 22464669

IUPACN,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn(CCN3CCN(c4ncccn4)CC3)c(=O)c12
InChIInChI=1S/C20H25N7O2S/c1-14-15-17(30-16(14)19(29)24(2)3)23-13-27(18(15)28)12-9-25-7-10-26(11-8-25)20-21-5-4-6-22-20/h4-6,13H,7-12H2,1-3H3
InChIKeyONVXSSZJXDPWNC-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.08
Rot. Bonds5

About N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22464669) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22464669
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC NameN,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn(CCN3CCN(c4ncccn4)CC3)c(=O)c12
InChIInChI=1S/C20H25N7O2S/c1-14-15-17(30-16(14)19(29)24(2)3)23-13-27(18(15)28)12-9-25-7-10-26(11-8-25)20-21-5-4-6-22-20/h4-6,13H,7-12H2,1-3H3
InChIKeyONVXSSZJXDPWNC-UHFFFAOYSA-N
XLogP1.08
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 22464669) is N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2ncn(CCN3CCN(c4ncccn4)CC3)c(=O)c12.
What is the InChIKey of N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ONVXSSZJXDPWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-14-15-17(30-16(14)19(29)24(2)3)23-13-27(18(15)28)12-9-25-7-10-26(11-8-25)20-21-5-4-6-22-20/h4-6,13H,7-12H2,1-3H3.
What are the key properties of N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22464669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).