[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate

C25H34N6O4 — CID 175081643

IUPAC[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H](OC(N)=O)C3)ncc2C(N)=O)cc(C2CCOCC2)c1
InChIInChI=1S/C25H34N6O4/c1-15(2)17-10-18(16-5-8-34-9-6-16)12-19(11-17)29-23-21(22(26)32)13-28-25(30-23)31-7-3-4-20(14-31)35-24(27)33/h10-13,15-16,20H,3-9,14H2,1-2H3,(H2,26,32)(H2,27,33)(H,28,29,30)/t20-/m0/s1
InChIKeyCLNOPRUUHNXCAF-FQEVSTJZSA-N
MW482.59 g/mol
LogP3.40
Rot. Bonds7

About [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate

[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate (PubChem CID 175081643) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate
PubChem CID175081643
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@H](OC(N)=O)C3)ncc2C(N)=O)cc(C2CCOCC2)c1
InChIInChI=1S/C25H34N6O4/c1-15(2)17-10-18(16-5-8-34-9-6-16)12-19(11-17)29-23-21(22(26)32)13-28-25(30-23)31-7-3-4-20(14-31)35-24(27)33/h10-13,15-16,20H,3-9,14H2,1-2H3,(H2,26,32)(H2,27,33)(H,28,29,30)/t20-/m0/s1
InChIKeyCLNOPRUUHNXCAF-FQEVSTJZSA-N
XLogP3.40
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate (CID 175081643) is [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate is CC(C)c1cc(Nc2nc(N3CCC[C@H](OC(N)=O)C3)ncc2C(N)=O)cc(C2CCOCC2)c1.
What is the InChIKey of [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
The InChIKey is CLNOPRUUHNXCAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-15(2)17-10-18(16-5-8-34-9-6-16)12-19(11-17)29-23-21(22(26)32)13-28-25(30-23)31-7-3-4-20(14-31)35-24(27)33/h10-13,15-16,20H,3-9,14H2,1-2H3,(H2,26,32)(H2,27,33)(H,28,29,30)/t20-/m0/s1.
What are the key properties of [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate?
[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate has a molecular weight of 482.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175081643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).