1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one

C18H25N7OS — CID 133464683

IUPAC1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one
SMILESCN1CCN(c2cc(NCCc3csc(N4CCCC4)n3)ncn2)CC1=O
InChIInChI=1S/C18H25N7OS/c1-23-8-9-25(11-17(23)26)16-10-15(20-13-21-16)19-5-4-14-12-27-18(22-14)24-6-2-3-7-24/h10,12-13H,2-9,11H2,1H3,(H,19,20,21)
InChIKeyPJLHZQKSIVJASW-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.47
Rot. Bonds6

About 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one

1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one (PubChem CID 133464683) has the molecular formula C18H25N7OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one
PubChem CID133464683
Molecular FormulaC18H25N7OS
Molecular Weight387.51 g/mol
Exact Mass387.18
IUPAC Name1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one
SMILESCN1CCN(c2cc(NCCc3csc(N4CCCC4)n3)ncn2)CC1=O
InChIInChI=1S/C18H25N7OS/c1-23-8-9-25(11-17(23)26)16-10-15(20-13-21-16)19-5-4-14-12-27-18(22-14)24-6-2-3-7-24/h10,12-13H,2-9,11H2,1H3,(H,19,20,21)
InChIKeyPJLHZQKSIVJASW-UHFFFAOYSA-N
XLogP1.47
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one (CID 133464683) is 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one is CN1CCN(c2cc(NCCc3csc(N4CCCC4)n3)ncn2)CC1=O.
What is the InChIKey of 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is PJLHZQKSIVJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7OS/c1-23-8-9-25(11-17(23)26)16-10-15(20-13-21-16)19-5-4-14-12-27-18(22-14)24-6-2-3-7-24/h10,12-13H,2-9,11H2,1H3,(H,19,20,21).
What are the key properties of 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one?
1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 387.51 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethylamino]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 133464683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).