(4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H29N7O3 — CID 153328252

IUPAC(4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(ON2CCNCC2)nc1
InChIInChI=1S/C21H29N7O3/c1-14(2)17-13-30-21(29)28(17)18-6-7-23-20(26-18)25-15(3)16-4-5-19(24-12-16)31-27-10-8-22-9-11-27/h4-7,12,14-15,17,22H,8-11,13H2,1-3H3,(H,23,25,26)/t15?,17-/m1/s1
InChIKeyPWTVBKNLENHTPJ-OMOCHNIRSA-N
MW427.51 g/mol
LogP2.22
Rot. Bonds7

About (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 153328252) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID153328252
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name(4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(ON2CCNCC2)nc1
InChIInChI=1S/C21H29N7O3/c1-14(2)17-13-30-21(29)28(17)18-6-7-23-20(26-18)25-15(3)16-4-5-19(24-12-16)31-27-10-8-22-9-11-27/h4-7,12,14-15,17,22H,8-11,13H2,1-3H3,(H,23,25,26)/t15?,17-/m1/s1
InChIKeyPWTVBKNLENHTPJ-OMOCHNIRSA-N
XLogP2.22
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 153328252) is (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(ON2CCNCC2)nc1.
What is the InChIKey of (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PWTVBKNLENHTPJ-OMOCHNIRSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-14(2)17-13-30-21(29)28(17)18-6-7-23-20(26-18)25-15(3)16-4-5-19(24-12-16)31-27-10-8-22-9-11-27/h4-7,12,14-15,17,22H,8-11,13H2,1-3H3,(H,23,25,26)/t15?,17-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 427.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(6-piperazin-1-yloxy-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 153328252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).