2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole

C25H27N7O2 — CID 163969210

IUPAC2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole
SMILESC=C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1Cc1ncco1
InChIInChI=1S/C25H27N7O2/c1-3-17-14-32(10-9-31(17)15-23-26-8-11-33-23)22-13-21(27-16-28-22)24-19-12-18(34-25(2)6-7-25)4-5-20(19)29-30-24/h3-5,8,11-13,16-17H,1,6-7,9-10,14-15H2,2H3,(H,29,30)/t17-/m0/s1
InChIKeySONAKNVPEMNQCF-KRWDZBQOSA-N
MW457.54 g/mol
LogP3.82
Rot. Bonds7

About 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole

2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 163969210) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID163969210
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole
SMILESC=C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1Cc1ncco1
InChIInChI=1S/C25H27N7O2/c1-3-17-14-32(10-9-31(17)15-23-26-8-11-33-23)22-13-21(27-16-28-22)24-19-12-18(34-25(2)6-7-25)4-5-20(19)29-30-24/h3-5,8,11-13,16-17H,1,6-7,9-10,14-15H2,2H3,(H,29,30)/t17-/m0/s1
InChIKeySONAKNVPEMNQCF-KRWDZBQOSA-N
XLogP3.82
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 144694912
[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 123483257
5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
CID 90398252
3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 78324278
3-[6-(3-iodopyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138096
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 90398386
5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 165137321
ethane;5-(1-methylcyclopropyl)oxy-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazole;molecular hydrogen;hydrofluoride
CID 144694928
(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90398251
3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal
CID 165136959
3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 90398232
5-(1-methylcyclopropyl)oxy-3-[6-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 78320512

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole (CID 163969210) is 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole is C=C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1Cc1ncco1.
What is the InChIKey of 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is SONAKNVPEMNQCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-17-14-32(10-9-31(17)15-23-26-8-11-33-23)22-13-21(27-16-28-22)24-19-12-18(34-25(2)6-7-25)4-5-20(19)29-30-24/h3-5,8,11-13,16-17H,1,6-7,9-10,14-15H2,2H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole?
2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 457.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 163969210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).