5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine

C25H29F2N7O2 — CID 118446820

IUPAC5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C(C)(C)C)on4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1
InChIInChI=1S/C25H29F2N7O2/c1-14-10-15-22(27)17(11-16(26)23(15)28-14)35-24-30-19(29-20-12-18(36-32-20)25(2,3)4)13-21(31-24)34-8-6-33(5)7-9-34/h10-13,28H,6-9H2,1-5H3,(H,29,30,31,32)
InChIKeyWLHZNIVYQAISHD-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.12
Rot. Bonds5

About 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine

5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine (PubChem CID 118446820) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine
PubChem CID118446820
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C(C)(C)C)on4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1
InChIInChI=1S/C25H29F2N7O2/c1-14-10-15-22(27)17(11-16(26)23(15)28-14)35-24-30-19(29-20-12-18(36-32-20)25(2,3)4)13-21(31-24)34-8-6-33(5)7-9-34/h10-13,28H,6-9H2,1-5H3,(H,29,30,31,32)
InChIKeyWLHZNIVYQAISHD-UHFFFAOYSA-N
XLogP5.12
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine with MolForge

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Related Compounds

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 118446727
[3-[[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
CID 118446810
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 90147234
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
CID 118446768
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427559
N-[2-[(2,4-dimethyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-amine
CID 90147501
4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one
CID 118446836
N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yl-1,2-oxazol-5-amine
CID 90431530
[1-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 118446826
(E,4E)-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylidene-2,3-dihydro-1H-diazepin-7-imine
CID 144622314
6-[2-(aminomethyl)morpholin-4-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 118446776
4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperazin-2-ol
CID 123980031

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine?
The IUPAC name of 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine (CID 118446820) is 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(C(C)(C)C)on4)cc(N4CCN(C)CC4)n3)cc(F)c2[nH]1.
What is the InChIKey of 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine?
The InChIKey is WLHZNIVYQAISHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-14-10-15-22(27)17(11-16(26)23(15)28-14)35-24-30-19(29-20-12-18(36-32-20)25(2,3)4)13-21(31-24)34-8-6-33(5)7-9-34/h10-13,28H,6-9H2,1-5H3,(H,29,30,31,32).
What are the key properties of 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine?
5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine has a molecular weight of 497.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-3-amine is sourced from PubChem (CID 118446820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).