[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate

C26H34N8O5 — CID 57266976

IUPAC[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(Nc4ncccn4)n3)CC2)CC1
InChIInChI=1S/C26H34N8O5/c35-25-34(20-4-1-3-19(22(20)39-25)32-15-8-18(9-16-32)38-26(36)37)17-6-13-33(14-7-17)21-5-12-29-24(30-21)31-23-27-10-2-11-28-23/h2,5,10-12,17-20,22H,1,3-4,6-9,13-16H2,(H,36,37)(H,27,28,29,30,31)
InChIKeyLZMRORZAOFTJSP-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.88
Rot. Bonds6

About [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate

[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate (PubChem CID 57266976) has the molecular formula C26H34N8O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
PubChem CID57266976
Molecular FormulaC26H34N8O5
Molecular Weight538.61 g/mol
Exact Mass538.27
IUPAC Name[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(Nc4ncccn4)n3)CC2)CC1
InChIInChI=1S/C26H34N8O5/c35-25-34(20-4-1-3-19(22(20)39-25)32-15-8-18(9-16-32)38-26(36)37)17-6-13-33(14-7-17)21-5-12-29-24(30-21)31-23-27-10-2-11-28-23/h2,5,10-12,17-20,22H,1,3-4,6-9,13-16H2,(H,36,37)(H,27,28,29,30,31)
InChIKeyLZMRORZAOFTJSP-UHFFFAOYSA-N
XLogP2.88
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate with MolForge

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Related Compounds

1-[3-[1-[2-(cyclohexylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 70062395
[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate
CID 70061858
2-[1-[3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl]acetic acid
CID 142638200
[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
CID 57117079
[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate
CID 67621716
3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-7-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 70062541
1-[2-oxo-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 142638191
4-(4-morpholin-4-ylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 58432936
4-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-phenoxyphenyl)pyrimidin-2-amine
CID 58432907
(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 167953082
1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194000
2-[1-(2-hydrazinylpyrimidin-4-yl)piperidin-4-yl]acetamide
CID 80904290

Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate (CID 57266976) is [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate is O=C(O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(Nc4ncccn4)n3)CC2)CC1.
What is the InChIKey of [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is LZMRORZAOFTJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O5/c35-25-34(20-4-1-3-19(22(20)39-25)32-15-8-18(9-16-32)38-26(36)37)17-6-13-33(14-7-17)21-5-12-29-24(30-21)31-23-27-10-2-11-28-23/h2,5,10-12,17-20,22H,1,3-4,6-9,13-16H2,(H,36,37)(H,27,28,29,30,31).
What are the key properties of [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 538.61 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 57266976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).