oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H26N6O3 — CID 137387745

IUPACoxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CCOC1)N1CCc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1
InChIInChI=1S/C27H26N6O3/c34-27(36-24-9-12-35-17-24)33-11-8-19-1-2-20(13-21(19)16-33)26-28-10-7-25(32-26)31-23-5-3-18(4-6-23)22-14-29-30-15-22/h1-7,10,13-15,24H,8-9,11-12,16-17H2,(H,29,30)(H,28,31,32)
InChIKeyYZUFLQCLMBWDRE-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.56
Rot. Bonds5

About oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 137387745) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID137387745
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Nameoxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CCOC1)N1CCc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1
InChIInChI=1S/C27H26N6O3/c34-27(36-24-9-12-35-17-24)33-11-8-19-1-2-20(13-21(19)16-33)26-28-10-7-25(32-26)31-23-5-3-18(4-6-23)22-14-29-30-15-22/h1-7,10,13-15,24H,8-9,11-12,16-17H2,(H,29,30)(H,28,31,32)
InChIKeyYZUFLQCLMBWDRE-UHFFFAOYSA-N
XLogP4.56
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 137387745) is oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CCOC1)N1CCc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1.
What is the InChIKey of oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YZUFLQCLMBWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c34-27(36-24-9-12-35-17-24)33-11-8-19-1-2-20(13-21(19)16-33)26-28-10-7-25(32-26)31-23-5-3-18(4-6-23)22-14-29-30-15-22/h1-7,10,13-15,24H,8-9,11-12,16-17H2,(H,29,30)(H,28,31,32).
What are the key properties of oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 137387745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).