[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate

C24H26N4O4 — CID 67140927

IUPAC[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESCOc1ccc(-c2cnc(Nc3ccc(CCN4CCC[C@@H]4OC(=O)O)cc3)nc2)cc1
InChIInChI=1S/C24H26N4O4/c1-31-21-10-6-18(7-11-21)19-15-25-23(26-16-19)27-20-8-4-17(5-9-20)12-14-28-13-2-3-22(28)32-24(29)30/h4-11,15-16,22H,2-3,12-14H2,1H3,(H,29,30)(H,25,26,27)/t22-/m0/s1
InChIKeyFPOKSPULRQRFEZ-QFIPXVFZSA-N
MW434.50 g/mol
LogP4.55
Rot. Bonds8

About [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate

[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 67140927) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate
PubChem CID67140927
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESCOc1ccc(-c2cnc(Nc3ccc(CCN4CCC[C@@H]4OC(=O)O)cc3)nc2)cc1
InChIInChI=1S/C24H26N4O4/c1-31-21-10-6-18(7-11-21)19-15-25-23(26-16-19)27-20-8-4-17(5-9-20)12-14-28-13-2-3-22(28)32-24(29)30/h4-11,15-16,22H,2-3,12-14H2,1H3,(H,29,30)(H,25,26,27)/t22-/m0/s1
InChIKeyFPOKSPULRQRFEZ-QFIPXVFZSA-N
XLogP4.55
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate (CID 67140927) is [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate is COc1ccc(-c2cnc(Nc3ccc(CCN4CCC[C@@H]4OC(=O)O)cc3)nc2)cc1.
What is the InChIKey of [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is FPOKSPULRQRFEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-31-21-10-6-18(7-11-21)19-15-25-23(26-16-19)27-20-8-4-17(5-9-20)12-14-28-13-2-3-22(28)32-24(29)30/h4-11,15-16,22H,2-3,12-14H2,1H3,(H,29,30)(H,25,26,27)/t22-/m0/s1.
What are the key properties of [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate?
[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 434.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67140927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).