4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine

C26H26N8O2 — CID 172819597

IUPAC4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(-c2ccn3ncc(-c4ccc(N5CCOCC5)cc4)c3n2)c1
InChIInChI=1S/C26H26N8O2/c1-19(17-33-18-27-30-31-33)36-23-4-2-3-21(15-23)25-9-10-34-26(29-25)24(16-28-34)20-5-7-22(8-6-20)32-11-13-35-14-12-32/h2-10,15-16,18-19H,11-14,17H2,1H3/t19-/m0/s1
InChIKeyUATQEWAXSQGPNX-IBGZPJMESA-N
MW482.55 g/mol
LogP3.35
Rot. Bonds7

About 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine

4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine (PubChem CID 172819597) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine
PubChem CID172819597
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(-c2ccn3ncc(-c4ccc(N5CCOCC5)cc4)c3n2)c1
InChIInChI=1S/C26H26N8O2/c1-19(17-33-18-27-30-31-33)36-23-4-2-3-21(15-23)25-9-10-34-26(29-25)24(16-28-34)20-5-7-22(8-6-20)32-11-13-35-14-12-32/h2-10,15-16,18-19H,11-14,17H2,1H3/t19-/m0/s1
InChIKeyUATQEWAXSQGPNX-IBGZPJMESA-N
XLogP3.35
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine (CID 172819597) is 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine is C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccn3ncc(-c4ccc(N5CCOCC5)cc4)c3n2)c1.
What is the InChIKey of 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine?
The InChIKey is UATQEWAXSQGPNX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N8O2/c1-19(17-33-18-27-30-31-33)36-23-4-2-3-21(15-23)25-9-10-34-26(29-25)24(16-28-34)20-5-7-22(8-6-20)32-11-13-35-14-12-32/h2-10,15-16,18-19H,11-14,17H2,1H3/t19-/m0/s1.
What are the key properties of 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine?
4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine has a molecular weight of 482.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]morpholine is sourced from PubChem (CID 172819597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).